2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide

• ChemBase ID: 157668
• Molecular Formular: C17H20N6O7S
• Molecular Mass: 452.4417
• Monoisotopic Mass: 452.11141801
• SMILES: CN(C)C(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC)NC=O
• Canonical SMILES: O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C
• InChI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
• InChIKey: PXDNXJSDGQBLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide
• IUPAC Traditional name: 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-formamido-N,N-dimethylbenzamide
• Synonyms: 2-[3-(4,6-Dimethoxy-2-pyrimidinyl)ureidosulfonyl]-4-(formamido)-N,N-dimethylbenzamide; Foramsulfuron; 2-[3-(4,6-二甲氧基-2-嘧啶基)脲磺酰基]-4-(甲酰氨基)-N,N-二甲基苯甲酰胺; 甲酰胺磺隆

Database IDs

• CAS Number: 173159-57-4
• MDL Number: MFCD04972564
• PubChem SID: 24860676; 162251805
• PubChem CID: 11419598

CALCULATED PROPERTIES

• Acid pKa: 3.4654953
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -0.3223313
• LogD (pH = 7.4): -0.35112515
• Log P: 0.59143615
• Molar Refractivity: 112.3216 cm^3
• Polarizability: 41.348938 Å^3
• Polar Surface Area: 168.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H20N6O7S

DETAILS

Sigma Aldrich - 33977

Legal Information
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