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

C33H40ClN3O7S — CID 132644262

IUPAC2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40ClN3O7S/c1-23(33(39)35-26-10-6-5-7-11-26)36(21-24-9-8-12-28(19-24)42-2)32(38)22-37(27-15-13-25(34)14-16-27)45(40,41)29-17-18-30(43-3)31(20-29)44-4/h8-9,12-20,23,26H,5-7,10-11,21-22H2,1-4H3,(H,35,39)
InChIKeyNMOHUWUFNJAMAG-UHFFFAOYSA-N
MW658.22 g/mol
LogP5.43
Rot. Bonds13

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

2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132644262) has the molecular formula C33H40ClN3O7S and a molecular weight of 658.22 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132644262
Molecular FormulaC33H40ClN3O7S
Molecular Weight658.22 g/mol
Exact Mass657.23
IUPAC Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40ClN3O7S/c1-23(33(39)35-26-10-6-5-7-11-26)36(21-24-9-8-12-28(19-24)42-2)32(38)22-37(27-15-13-25(34)14-16-27)45(40,41)29-17-18-30(43-3)31(20-29)44-4/h8-9,12-20,23,26H,5-7,10-11,21-22H2,1-4H3,(H,35,39)
InChIKeyNMOHUWUFNJAMAG-UHFFFAOYSA-N
XLogP5.43
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100563025
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509659
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125054764
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261744
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132643640
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]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642419
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054780
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597941
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261730
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132644262) is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NMOHUWUFNJAMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O7S/c1-23(33(39)35-26-10-6-5-7-11-26)36(21-24-9-8-12-28(19-24)42-2)32(38)22-37(27-15-13-25(34)14-16-27)45(40,41)29-17-18-30(43-3)31(20-29)44-4/h8-9,12-20,23,26H,5-7,10-11,21-22H2,1-4H3,(H,35,39).
What are the key properties of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 658.22 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).