4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide

C21H22F2N4O3S — CID 167978975

IUPAC4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1ncc[nH]1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H22F2N4O3S/c1-14(2)12-27(13-20-24-9-10-25-20)21(28)15-3-5-16(6-4-15)26-31(29,30)17-7-8-18(22)19(23)11-17/h3-11,14,26H,12-13H2,1-2H3,(H,24,25)
InChIKeyNLWGMDOEMZRQME-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.79
Rot. Bonds8

About 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide

4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide (PubChem CID 167978975) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide
PubChem CID167978975
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1ncc[nH]1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H22F2N4O3S/c1-14(2)12-27(13-20-24-9-10-25-20)21(28)15-3-5-16(6-4-15)26-31(29,30)17-7-8-18(22)19(23)11-17/h3-11,14,26H,12-13H2,1-2H3,(H,24,25)
InChIKeyNLWGMDOEMZRQME-UHFFFAOYSA-N
XLogP3.79
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide (CID 167978975) is 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide is CC(C)CN(Cc1ncc[nH]1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide?
The InChIKey is NLWGMDOEMZRQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-14(2)12-27(13-20-24-9-10-25-20)21(28)15-3-5-16(6-4-15)26-31(29,30)17-7-8-18(22)19(23)11-17/h3-11,14,26H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide?
4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide has a molecular weight of 448.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfonylamino]-N-(1H-imidazol-2-ylmethyl)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 167978975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).