N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide

C27H24F2N4O4S — CID 23017640

IUPACN-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H24F2N4O4S/c28-24-11-10-22(16-25(24)29)38(36,37)32-26(34)12-9-21-8-7-20(18-33-14-4-13-31-33)15-23(21)27(35)30-17-19-5-2-1-3-6-19/h1-8,10-11,13-16H,9,12,17-18H2,(H,30,35)(H,32,34)
InChIKeyXDUJFMRPFYNAFB-UHFFFAOYSA-N
MW538.58 g/mol
LogP3.58
Rot. Bonds10

About N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide

N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide (PubChem CID 23017640) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide
PubChem CID23017640
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC NameN-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H24F2N4O4S/c28-24-11-10-22(16-25(24)29)38(36,37)32-26(34)12-9-21-8-7-20(18-33-14-4-13-31-33)15-23(21)27(35)30-17-19-5-2-1-3-6-19/h1-8,10-11,13-16H,9,12,17-18H2,(H,30,35)(H,32,34)
InChIKeyXDUJFMRPFYNAFB-UHFFFAOYSA-N
XLogP3.58
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
US11242333, Example 96
CID 163407728
US11242333, Example 93
CID 163407726
US11242333, Example 94
CID 163407727
3-[(2-fluorophenyl)sulfamoyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 16323473
4-(methylsulfamoyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393122
4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 165122293
4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 176733583
4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 176733587
4-(aminosulfonyl)-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]benzamide
CID 28766410
2-Fluoro-N-{1-[(2-fluorophenyl)methyl]pyrazol-4-YL}-5-(methylsulfamoyl)benzamide
CID 46978236

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide (CID 23017640) is N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide is O=C(CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is XDUJFMRPFYNAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c28-24-11-10-22(16-25(24)29)38(36,37)32-26(34)12-9-21-8-7-20(18-33-14-4-13-31-33)15-23(21)27(35)30-17-19-5-2-1-3-6-19/h1-8,10-11,13-16H,9,12,17-18H2,(H,30,35)(H,32,34).
What are the key properties of N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide?
N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 538.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 23017640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).