N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C31H33F2N3O3S — CID 142214222

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1CCCCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C31H33F2N3O3S/c32-29-17-16-28(22-30(29)33)40(38,39)35-31(37)18-15-26-14-13-25(23-36-20-8-19-34-36)21-27(26)12-7-2-1-4-9-24-10-5-3-6-11-24/h3,5-6,8,10-11,13-14,16-17,19-22H,1-2,4,7,9,12,15,18,23H2,(H,35,37)
InChIKeyCWMDPICRPLSYAE-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.99
Rot. Bonds14

About N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 142214222) has the molecular formula C31H33F2N3O3S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID142214222
Molecular FormulaC31H33F2N3O3S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1CCCCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C31H33F2N3O3S/c32-29-17-16-28(22-30(29)33)40(38,39)35-31(37)18-15-26-14-13-25(23-36-20-8-19-34-36)21-27(26)12-7-2-1-4-9-24-10-5-3-6-11-24/h3,5-6,8,10-11,13-14,16-17,19-22H,1-2,4,7,9,12,15,18,23H2,(H,35,37)
InChIKeyCWMDPICRPLSYAE-UHFFFAOYSA-N
XLogP5.99
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.99
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
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
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
2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-(naphthalen-1-ylmethyl)-5-(pyrazol-1-ylmethyl)benzamide
CID 23017480
N-benzyl-2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)benzamide
CID 23017640

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 142214222) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1CCCCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is CWMDPICRPLSYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O3S/c32-29-17-16-28(22-30(29)33)40(38,39)35-31(37)18-15-26-14-13-25(23-36-20-8-19-34-36)21-27(26)12-7-2-1-4-9-24-10-5-3-6-11-24/h3,5-6,8,10-11,13-14,16-17,19-22H,1-2,4,7,9,12,15,18,23H2,(H,35,37).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 565.69 g/mol, XLogP of 5.99, 14 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-(6-phenylhexyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 142214222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).