2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C32H38ClN3O5S — CID 132637726

IUPAC2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38ClN3O5S/c1-23-12-10-11-13-25(23)21-35(24(2)32(38)34-27-14-6-4-7-15-27)31(37)22-36(29-20-26(33)18-19-30(29)41-3)42(39,40)28-16-8-5-9-17-28/h5,8-13,16-20,24,27H,4,6-7,14-15,21-22H2,1-3H3,(H,34,38)
InChIKeyQXRMQAOFAWAVBS-UHFFFAOYSA-N
MW612.19 g/mol
LogP5.72
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132637726) has the molecular formula C32H38ClN3O5S and a molecular weight of 612.19 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132637726
Molecular FormulaC32H38ClN3O5S
Molecular Weight612.19 g/mol
Exact Mass611.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38ClN3O5S/c1-23-12-10-11-13-25(23)21-35(24(2)32(38)34-27-14-6-4-7-15-27)31(37)22-36(29-20-26(33)18-19-30(29)41-3)42(39,40)28-16-8-5-9-17-28/h5,8-13,16-20,24,27H,4,6-7,14-15,21-22H2,1-3H3,(H,34,38)
InChIKeyQXRMQAOFAWAVBS-UHFFFAOYSA-N
XLogP5.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.19
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132640096
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053435
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634801
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132636589
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125094692
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125102470
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555597
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638352
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578159
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517604
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125085608

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132637726) is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is QXRMQAOFAWAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O5S/c1-23-12-10-11-13-25(23)21-35(24(2)32(38)34-27-14-6-4-7-15-27)31(37)22-36(29-20-26(33)18-19-30(29)41-3)42(39,40)28-16-8-5-9-17-28/h5,8-13,16-20,24,27H,4,6-7,14-15,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 612.19 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132637726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).