N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide

C25H33FN4O4S — CID 174206735

IUPACN-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C(CC2CCNCC2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H33FN4O4S/c1-25(2,3)30-35(33,34)21-10-8-20(9-11-21)28-24(32)22(16-17-12-14-27-15-13-17)29-23(31)18-4-6-19(26)7-5-18/h4-11,17,22,27,30H,12-16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyMUSLBKRCYXFXOT-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.03
Rot. Bonds8

About N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide

N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide (PubChem CID 174206735) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
PubChem CID174206735
Molecular FormulaC25H33FN4O4S
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC NameN-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C(CC2CCNCC2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H33FN4O4S/c1-25(2,3)30-35(33,34)21-10-8-20(9-11-21)28-24(32)22(16-17-12-14-27-15-13-17)29-23(31)18-4-6-19(26)7-5-18/h4-11,17,22,27,30H,12-16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyMUSLBKRCYXFXOT-UHFFFAOYSA-N
XLogP3.03
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122442
4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733551
4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733540
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 142474792
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 146544712
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 146503462
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 146503469
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 176733528
4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide
CID 165122300
4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 176733565
5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
CID 176733580
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 146503433

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide (CID 174206735) is N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C(CC2CCNCC2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is MUSLBKRCYXFXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-25(2,3)30-35(33,34)21-10-8-20(9-11-21)28-24(32)22(16-17-12-14-27-15-13-17)29-23(31)18-4-6-19(26)7-5-18/h4-11,17,22,27,30H,12-16H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide?
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 504.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 174206735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).