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

C33H36F2N4O4S — CID 23016723

IUPAC2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C33H36F2N4O4S/c1-21(2)14-31(26-16-22(3)15-23(4)17-26)37-33(41)28-18-24(20-39-13-5-12-36-39)6-7-25(28)8-11-32(40)38-44(42,43)27-9-10-29(34)30(35)19-27/h5-7,9-10,12-13,15-19,21,31H,8,11,14,20H2,1-4H3,(H,37,41)(H,38,40)
InChIKeyTZOXBMKVHJXENH-UHFFFAOYSA-N
MW622.74 g/mol
LogP5.78
Rot. Bonds12

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

2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide (PubChem CID 23016723) has the molecular formula C33H36F2N4O4S and a molecular weight of 622.74 g/mol. Its IUPAC name is 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
PubChem CID23016723
Molecular FormulaC33H36F2N4O4S
Molecular Weight622.74 g/mol
Exact Mass622.24
IUPAC Name2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C33H36F2N4O4S/c1-21(2)14-31(26-16-22(3)15-23(4)17-26)37-33(41)28-18-24(20-39-13-5-12-36-39)6-7-25(28)8-11-32(40)38-44(42,43)27-9-10-29(34)30(35)19-27/h5-7,9-10,12-13,15-19,21,31H,8,11,14,20H2,1-4H3,(H,37,41)(H,38,40)
InChIKeyTZOXBMKVHJXENH-UHFFFAOYSA-N
XLogP5.78
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10023592, Example 43
CID 118022871
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
2-Fluoro-N-{1-[(2-fluorophenyl)methyl]pyrazol-4-YL}-5-(methylsulfamoyl)benzamide
CID 46978236
N-[[1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 51132666
N-[2-(3-pyrazol-1-ylpropylsulfamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 20085628
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide (CID 23016723) is 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is TZOXBMKVHJXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O4S/c1-21(2)14-31(26-16-22(3)15-23(4)17-26)37-33(41)28-18-24(20-39-13-5-12-36-39)6-7-25(28)8-11-32(40)38-44(42,43)27-9-10-29(34)30(35)19-27/h5-7,9-10,12-13,15-19,21,31H,8,11,14,20H2,1-4H3,(H,37,41)(H,38,40).
What are the key properties of 2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 622.74 g/mol, XLogP of 5.78, 12 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-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 23016723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).