2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C33H40ClN3O6S — CID 132642419

IUPAC2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C33H40ClN3O6S/c1-23-10-12-25(13-11-23)21-36(24(2)33(39)35-27-8-6-5-7-9-27)32(38)22-37(28-16-14-26(34)15-17-28)44(40,41)29-18-19-30(42-3)31(20-29)43-4/h10-20,24,27H,5-9,21-22H2,1-4H3,(H,35,39)
InChIKeyHAQITFMJZBUAOC-UHFFFAOYSA-N
MW642.22 g/mol
LogP5.73
Rot. Bonds12

About 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132642419) has the molecular formula C33H40ClN3O6S and a molecular weight of 642.22 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132642419
Molecular FormulaC33H40ClN3O6S
Molecular Weight642.22 g/mol
Exact Mass641.23
IUPAC Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C33H40ClN3O6S/c1-23-10-12-25(13-11-23)21-36(24(2)33(39)35-27-8-6-5-7-9-27)32(38)22-37(28-16-14-26(34)15-17-28)44(40,41)29-18-19-30(42-3)31(20-29)43-4/h10-20,24,27H,5-9,21-22H2,1-4H3,(H,35,39)
InChIKeyHAQITFMJZBUAOC-UHFFFAOYSA-N
XLogP5.73
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.22
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132642445
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646629
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132639978
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132636911
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514520
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637712
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644262
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100563025
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598162
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261730
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132642419) is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is HAQITFMJZBUAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O6S/c1-23-10-12-25(13-11-23)21-36(24(2)33(39)35-27-8-6-5-7-9-27)32(38)22-37(28-16-14-26(34)15-17-28)44(40,41)29-18-19-30(42-3)31(20-29)43-4/h10-20,24,27H,5-9,21-22H2,1-4H3,(H,35,39).
What are the key properties of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 642.22 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132642419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).