(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H42ClN3O5S — CID 100544577

IUPAC(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-5-31(34(40)36-27-9-7-6-8-10-27)37(22-26-15-11-24(2)12-16-26)33(39)23-38(28-17-20-32(43-4)30(35)21-28)44(41,42)29-18-13-25(3)14-19-29/h11-21,27,31H,5-10,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1
InChIKeyJZQRQWCDWJCKPR-HKBQPEDESA-N
MW640.25 g/mol
LogP6.42
Rot. Bonds12

About (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100544577) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100544577
Molecular FormulaC34H42ClN3O5S
Molecular Weight640.25 g/mol
Exact Mass639.25
IUPAC Name(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-5-31(34(40)36-27-9-7-6-8-10-27)37(22-26-15-11-24(2)12-16-26)33(39)23-38(28-17-20-32(43-4)30(35)21-28)44(41,42)29-18-13-25(3)14-19-29/h11-21,27,31H,5-10,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1
InChIKeyJZQRQWCDWJCKPR-HKBQPEDESA-N
XLogP6.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132640145
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640598
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547753
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100596079
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563743
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052355
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075962
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100557928
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695246
N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132639116
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248278
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100544577) is (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is JZQRQWCDWJCKPR-HKBQPEDESA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-5-31(34(40)36-27-9-7-6-8-10-27)37(22-26-15-11-24(2)12-16-26)33(39)23-38(28-17-20-32(43-4)30(35)21-28)44(41,42)29-18-13-25(3)14-19-29/h11-21,27,31H,5-10,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 640.25 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100544577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).