N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C30H31F2N3O3S — CID 23017646

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1CCCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C30H31F2N3O3S/c31-28-16-15-27(21-29(28)32)39(37,38)34-30(36)17-14-25-13-12-24(22-35-19-7-18-33-35)20-26(25)11-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,15-16,18-21H,2,5-6,10-11,14,17,22H2,(H,34,36)
InChIKeyGKXUOABTDBORAQ-UHFFFAOYSA-N
MW551.66 g/mol
LogP5.60
Rot. Bonds13

About N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017646) has the molecular formula C30H31F2N3O3S and a molecular weight of 551.66 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017646
Molecular FormulaC30H31F2N3O3S
Molecular Weight551.66 g/mol
Exact Mass551.21
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1CCCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C30H31F2N3O3S/c31-28-16-15-27(21-29(28)32)39(37,38)34-30(36)17-14-25-13-12-24(22-35-19-7-18-33-35)20-26(25)11-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,15-16,18-21H,2,5-6,10-11,14,17,22H2,(H,34,36)
InChIKeyGKXUOABTDBORAQ-UHFFFAOYSA-N
XLogP5.60
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[(1-Methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
CID 56836596
N-(4-methylphenyl)sulfonyl-2-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]acetamide
CID 71453597
US9580411, Example 82
CID 73507644
US11530200, Example 2
CID 155463940
US11530200, Example 11
CID 155464272
US11530200, Example 24
CID 156064844
4-fluoro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 17512561
2,4-difluoro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 17509469
N-naphthalen-2-ylsulfonyl-4-pyrazol-1-ylbutanamide
CID 72022060
(3S)-3-(2-fluorophenyl)-N-(1-methylpyrazol-4-yl)sulfonylbutanamide
CID 95977686
(2S)-N-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-3-(4-methylphenyl)propanamide
CID 97803717
2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
CID 23016723

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017646) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1CCCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is GKXUOABTDBORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O3S/c31-28-16-15-27(21-29(28)32)39(37,38)34-30(36)17-14-25-13-12-24(22-35-19-7-18-33-35)20-26(25)11-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,15-16,18-21H,2,5-6,10-11,14,17,22H2,(H,34,36).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 551.66 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpentyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).