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

C26H28FN3O4S — CID 142474792

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-26(2,3)30-35(33,34)22-15-13-21(14-16-22)28-25(32)23(17-18-7-5-4-6-8-18)29-24(31)19-9-11-20(27)12-10-19/h4-16,23,30H,17H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyNRHPFMQPXSSELC-QHCPKHFHSA-N
MW497.59 g/mol
LogP3.88
Rot. Bonds8

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

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 142474792) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
PubChem CID142474792
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-26(2,3)30-35(33,34)22-15-13-21(14-16-22)28-25(32)23(17-18-7-5-4-6-8-18)29-24(31)19-9-11-20(27)12-10-19/h4-16,23,30H,17H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyNRHPFMQPXSSELC-QHCPKHFHSA-N
XLogP3.88
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-anilino-1-oxo-3-phenylpropan-2-yl)-3-(tert-butylsulfamoyl)-4-fluorobenzamide
CID 146147261
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridazine-3-carboxamide
CID 146503498
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
CID 174206735
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
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
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
cyclopropanamine;N-[(2S)-1-[4-(cyclopropylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167590572
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 165122367

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 142474792) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is NRHPFMQPXSSELC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-26(2,3)30-35(33,34)22-15-13-21(14-16-22)28-25(32)23(17-18-7-5-4-6-8-18)29-24(31)19-9-11-20(27)12-10-19/h4-16,23,30H,17H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 497.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 142474792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).