2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C34H42ClN3O7S — CID 133261744

IUPAC2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H42ClN3O7S/c1-5-45-29-16-14-28(15-17-29)38(46(41,42)30-18-19-31(43-3)32(21-30)44-4)23-33(39)37(22-25-10-9-11-26(35)20-25)24(2)34(40)36-27-12-7-6-8-13-27/h9-11,14-21,24,27H,5-8,12-13,22-23H2,1-4H3,(H,36,40)
InChIKeySZHLPMPVLNQOMD-UHFFFAOYSA-N
MW672.24 g/mol
LogP5.82
Rot. Bonds14

About 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133261744) has the molecular formula C34H42ClN3O7S and a molecular weight of 672.24 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133261744
Molecular FormulaC34H42ClN3O7S
Molecular Weight672.24 g/mol
Exact Mass671.24
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H42ClN3O7S/c1-5-45-29-16-14-28(15-17-29)38(46(41,42)30-18-19-31(43-3)32(21-30)44-4)23-33(39)37(22-25-10-9-11-26(35)20-25)24(2)34(40)36-27-12-7-6-8-13-27/h9-11,14-21,24,27H,5-8,12-13,22-23H2,1-4H3,(H,36,40)
InChIKeySZHLPMPVLNQOMD-UHFFFAOYSA-N
XLogP5.82
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.24
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562458
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133264965
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100551316
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644262
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261730
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 132647163
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 125108503
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100563025
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125058256
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125051264
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597941
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132644991

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133261744) is 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SZHLPMPVLNQOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O7S/c1-5-45-29-16-14-28(15-17-29)38(46(41,42)30-18-19-31(43-3)32(21-30)44-4)23-33(39)37(22-25-10-9-11-26(35)20-25)24(2)34(40)36-27-12-7-6-8-13-27/h9-11,14-21,24,27H,5-8,12-13,22-23H2,1-4H3,(H,36,40).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 672.24 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133261744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).