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

C26H34FN3O4S — CID 146014241

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C26H34FN3O4S/c1-26(2,3)30-35(33,34)22-14-12-21(13-15-22)28-25(32)23(16-18-8-5-4-6-9-18)29-24(31)19-10-7-11-20(27)17-19/h7,10-15,17-18,23,30H,4-6,8-9,16H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyCRZYXFMXOVWMCV-QHCPKHFHSA-N
MW503.64 g/mol
LogP4.61
Rot. Bonds8

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

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide (PubChem CID 146014241) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide
PubChem CID146014241
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C26H34FN3O4S/c1-26(2,3)30-35(33,34)22-14-12-21(13-15-22)28-25(32)23(16-18-8-5-4-6-9-18)29-24(31)19-10-7-11-20(27)17-19/h7,10-15,17-18,23,30H,4-6,8-9,16H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyCRZYXFMXOVWMCV-QHCPKHFHSA-N
XLogP4.61
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(1S)-3-methanesulfonyl-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11193493
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]butyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11262463
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-({[(2-methylpropyl)carbamoyl]methyl}amino)-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273691
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273865
1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11399412
N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CID 23644701
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide (CID 146014241) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide?
The InChIKey is CRZYXFMXOVWMCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-26(2,3)30-35(33,34)22-14-12-21(13-15-22)28-25(32)23(16-18-8-5-4-6-9-18)29-24(31)19-10-7-11-20(27)17-19/h7,10-15,17-18,23,30H,4-6,8-9,16H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide has a molecular weight of 503.64 g/mol, XLogP of 4.61, 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]-3-cyclohexyl-1-oxopropan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 146014241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).