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

C32H39N3O5S — CID 125055333

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H39N3O5S/c1-24-12-10-11-17-30(24)35(41(38,39)29-15-8-5-9-16-29)23-31(36)34(22-26-18-20-28(40-3)21-19-26)25(2)32(37)33-27-13-6-4-7-14-27/h5,8-12,15-21,25,27H,4,6-7,13-14,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1
InChIKeyHWKOTHAGXYDKER-RUZDIDTESA-N
MW577.75 g/mol
LogP5.07
Rot. Bonds11

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

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125055333) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125055333
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H39N3O5S/c1-24-12-10-11-17-30(24)35(41(38,39)29-15-8-5-9-16-29)23-31(36)34(22-26-18-20-28(40-3)21-19-26)25(2)32(37)33-27-13-6-4-7-14-27/h5,8-12,15-21,25,27H,4,6-7,13-14,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1
InChIKeyHWKOTHAGXYDKER-RUZDIDTESA-N
XLogP5.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631531
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634366
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059947
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100512571
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632304
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132631109
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125058250
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
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125058312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125055333) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(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-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is HWKOTHAGXYDKER-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-24-12-10-11-17-30(24)35(41(38,39)29-15-8-5-9-16-29)23-31(36)34(22-26-18-20-28(40-3)21-19-26)25(2)32(37)33-27-13-6-4-7-14-27/h5,8-12,15-21,25,27H,4,6-7,13-14,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 577.75 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125055333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).