N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulfonamide hydrate hydrochloride

• ChemBase ID: 154873
• Molecular Formular: C27H34ClF3N4O8S
• Molecular Mass: 667.0940696
• Monoisotopic Mass: 666.17379741
• SMILES: COc1cc(c(cc1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2)NS(=O)(=O)c1ccc(cc1)C(F)(F)F)OC.O.Cl
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O)NS(=O)(=O)c1ccc(cc1)C(F)(F)F.O.Cl
• InChI: InChI=1S/C27H31F3N4O7S.ClH.H2O/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26;;/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37);1H;1H2
• InChIKey: IGACJTZTAQBWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulfonamide hydrate hydrochloride
• IUPAC Traditional name: N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide hydrate hydrochloride
• Synonyms: 4-dione hydrochloride hydrate; 8-[5-(2,4-Dimethoxy-5-(4-trifluoromethylphenylsulphonam ido)phenyl-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2; RS-102221 hydrochloride hydrate

Database IDs

• CAS Number: 185376-97-0(freebase)
• MDL Number: MFCD18452853
• PubChem SID: 162249011
• PubChem CID: 71312014

CALCULATED PROPERTIES

• Acid pKa: 7.1073947
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.60665786
• LogD (pH = 7.4): 0.78574634
• Log P: 0.9342487
• Molar Refractivity: 146.2264 cm^3
• Polarizability: 56.15029 Å^3
• Polar Surface Area: 143.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H31F3N4O7S·HCl · xH2O

DETAILS

Sigma Aldrich - R1658

Biochem/physiol Actions
RS-102221 is a selective, high affinity 5-HT2C receptor antagonist.