(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C32H39N3O4S — CID 125059947

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H39N3O4S/c1-24-18-20-27(21-19-24)22-34(26(3)32(37)33-28-13-6-4-7-14-28)31(36)23-35(30-17-11-10-12-25(30)2)40(38,39)29-15-8-5-9-16-29/h5,8-12,15-21,26,28H,4,6-7,13-14,22-23H2,1-3H3,(H,33,37)/t26-/m1/s1
InChIKeyRZVFYROPPNYVLU-AREMUKBSSA-N
MW561.75 g/mol
LogP5.36
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125059947) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125059947
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H39N3O4S/c1-24-18-20-27(21-19-24)22-34(26(3)32(37)33-28-13-6-4-7-14-28)31(36)23-35(30-17-11-10-12-25(30)2)40(38,39)29-15-8-5-9-16-29/h5,8-12,15-21,26,28H,4,6-7,13-14,22-23H2,1-3H3,(H,33,37)/t26-/m1/s1
InChIKeyRZVFYROPPNYVLU-AREMUKBSSA-N
XLogP5.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132631109
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132628775
N-cyclopentyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132628838
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631093
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632304
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050286
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125088650
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125055333
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125096729
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061462
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628769

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125059947) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RZVFYROPPNYVLU-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-24-18-20-27(21-19-24)22-34(26(3)32(37)33-28-13-6-4-7-14-28)31(36)23-35(30-17-11-10-12-25(30)2)40(38,39)29-15-8-5-9-16-29/h5,8-12,15-21,26,28H,4,6-7,13-14,22-23H2,1-3H3,(H,33,37)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 561.75 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125059947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).