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

C31H36ClN3O4S — CID 125062699

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-23-13-19-28(20-14-23)35(40(38,39)29-11-7-4-8-12-29)22-30(36)34(21-25-15-17-26(32)18-16-25)24(2)31(37)33-27-9-5-3-6-10-27/h4,7-8,11-20,24,27H,3,5-6,9-10,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeyZAQPTUMDWZTATE-XMMPIXPASA-N
MW582.17 g/mol
LogP5.71
Rot. Bonds10

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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125062699) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125062699
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-23-13-19-28(20-14-23)35(40(38,39)29-11-7-4-8-12-29)22-30(36)34(21-25-15-17-26(32)18-16-25)24(2)31(37)33-27-9-5-3-6-10-27/h4,7-8,11-20,24,27H,3,5-6,9-10,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeyZAQPTUMDWZTATE-XMMPIXPASA-N
XLogP5.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627529
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543242
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132633000
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051191
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132641829
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637712
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514520
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061399
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125062699) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ZAQPTUMDWZTATE-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-23-13-19-28(20-14-23)35(40(38,39)29-11-7-4-8-12-29)22-30(36)34(21-25-15-17-26(32)18-16-25)24(2)31(37)33-27-9-5-3-6-10-27/h4,7-8,11-20,24,27H,3,5-6,9-10,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 582.17 g/mol, XLogP of 5.71, 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)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125062699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).