4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

C27H26FN5O4S — CID 165122293

IUPAC4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FN5O4S/c1-33-23(15-16-29-33)18-30-38(36,37)24-13-11-22(12-14-24)31-27(35)25(17-19-5-3-2-4-6-19)32-26(34)20-7-9-21(28)10-8-20/h2-16,25,30H,17-18H2,1H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeySPHMGXMREYMPRY-VWLOTQADSA-N
MW535.60 g/mol
LogP3.02
Rot. Bonds10

About 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 165122293) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID165122293
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC Name4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FN5O4S/c1-33-23(15-16-29-33)18-30-38(36,37)24-13-11-22(12-14-24)31-27(35)25(17-19-5-3-2-4-6-19)32-26(34)20-7-9-21(28)10-8-20/h2-16,25,30H,17-18H2,1H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeySPHMGXMREYMPRY-VWLOTQADSA-N
XLogP3.02
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CID 138756830
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
N-[[3-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 44469942
1-(4-fluorophenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
CID 44470083
1-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]indazole-4-carboxamide
CID 44470374
1-(4-Fluoro-phenyl)-1H-indazole-4-carboxylic acid 4-methylsulfamoyl-benzylamide
CID 58138789
1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
CID 58138841
N-[[3-(ethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138852
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138880
1-(4-fluorophenyl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
CID 58138893
4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70654733

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 165122293) is 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is Cn1nccc1CNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is SPHMGXMREYMPRY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-33-23(15-16-29-33)18-30-38(36,37)24-13-11-22(12-14-24)31-27(35)25(17-19-5-3-2-4-6-19)32-26(34)20-7-9-21(28)10-8-20/h2-16,25,30H,17-18H2,1H3,(H,31,35)(H,32,34)/t25-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 535.60 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 165122293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).