N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide

• ChemBase ID: 4984
• Molecular Formular: C25H24N4O4S
• Molecular Mass: 476.54746
• Monoisotopic Mass: 476.15182627
• SMILES: O=S(=O)(NCC1CC1)c1ccc(c(c1)Nc1oc(cn1)c1cc(ccc1)c1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1cccnc1)S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
• InChIKey: KRGKAARWVPUWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzenesulfonamide
• Synonyms: N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99443804; 160968416
• PubChem CID: 4369498

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.201004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4294453
• LogD (pH = 7.4): 3.48128
• Log P: 3.4887052
• Molar Refractivity: 128.1797 cm^3
• Polarizability: 52.460903 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.11
• LOG S: -4.26
• Solubility (Water): 2.62e-02 g/l

DETAILS

DrugBank - DB07333

Drug information: experimental