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

C31H26F2N4O4S — CID 23017480

IUPAC2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1C(=O)NCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C31H26F2N4O4S/c32-28-13-12-25(18-29(28)33)42(40,41)36-30(38)14-11-23-10-9-21(20-37-16-4-15-35-37)17-27(23)31(39)34-19-24-7-3-6-22-5-1-2-8-26(22)24/h1-10,12-13,15-18H,11,14,19-20H2,(H,34,39)(H,36,38)
InChIKeyXWLGVQUGCZFUOW-UHFFFAOYSA-N
MW588.64 g/mol
LogP4.73
Rot. Bonds10

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

2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide (PubChem CID 23017480) has the molecular formula C31H26F2N4O4S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide
PubChem CID23017480
Molecular FormulaC31H26F2N4O4S
Molecular Weight588.64 g/mol
Exact Mass588.16
IUPAC Name2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1C(=O)NCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C31H26F2N4O4S/c32-28-13-12-25(18-29(28)33)42(40,41)36-30(38)14-11-23-10-9-21(20-37-16-4-15-35-37)17-27(23)31(39)34-19-24-7-3-6-22-5-1-2-8-26(22)24/h1-10,12-13,15-18H,11,14,19-20H2,(H,34,39)(H,36,38)
InChIKeyXWLGVQUGCZFUOW-UHFFFAOYSA-N
XLogP4.73
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-pyrazol-1-ylpropylsulfamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 20085628
2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
CID 23016723
N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23016890
N-(3,4-difluorophenyl)sulfonyl-3-[2-[(E)-5-phenylpent-1-enyl]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017207
(E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 23017290
N-(3,4-difluorophenyl)sulfonyl-3-[2-[(2-naphthalen-1-ylacetyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017314
N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide
CID 23017477
N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide
CID 23017640
N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017646
2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-2-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide
CID 23017767
3-[2-(4-benzoylpiperazin-1-yl)-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide
CID 57563588
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
CID 66978166

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide (CID 23017480) is 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide is O=C(CCc1ccc(Cn2cccn2)cc1C(=O)NCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is XWLGVQUGCZFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O4S/c32-28-13-12-25(18-29(28)33)42(40,41)36-30(38)14-11-23-10-9-21(20-37-16-4-15-35-37)17-27(23)31(39)34-19-24-7-3-6-22-5-1-2-8-26(22)24/h1-10,12-13,15-18H,11,14,19-20H2,(H,34,39)(H,36,38).
What are the key properties of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide?
2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 588.64 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 23017480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).