N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C32H37Cl2N3O5S — CID 132642985

IUPACN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C32H37Cl2N3O5S/c1-22-12-16-29(17-13-22)43(40,41)37(27-10-7-11-28(19-27)42-3)21-31(38)36(20-24-14-15-25(33)18-30(24)34)23(2)32(39)35-26-8-5-4-6-9-26/h7,10-19,23,26H,4-6,8-9,20-21H2,1-3H3,(H,35,39)
InChIKeyFPSXAGKALXSIQI-UHFFFAOYSA-N
MW646.64 g/mol
LogP6.37
Rot. Bonds11

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132642985) has the molecular formula C32H37Cl2N3O5S and a molecular weight of 646.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132642985
Molecular FormulaC32H37Cl2N3O5S
Molecular Weight646.64 g/mol
Exact Mass645.18
IUPAC NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C32H37Cl2N3O5S/c1-22-12-16-29(17-13-22)43(40,41)37(27-10-7-11-28(19-27)42-3)21-31(38)36(20-24-14-15-25(33)18-30(24)34)23(2)32(39)35-26-8-5-4-6-9-26/h7,10-19,23,26H,4-6,8-9,20-21H2,1-3H3,(H,35,39)
InChIKeyFPSXAGKALXSIQI-UHFFFAOYSA-N
XLogP6.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132692648
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057918
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637694
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753906
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638475
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056824
(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
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100571128
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100572590
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646106

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132642985) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is FPSXAGKALXSIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O5S/c1-22-12-16-29(17-13-22)43(40,41)37(27-10-7-11-28(19-27)42-3)21-31(38)36(20-24-14-15-25(33)18-30(24)34)23(2)32(39)35-26-8-5-4-6-9-26/h7,10-19,23,26H,4-6,8-9,20-21H2,1-3H3,(H,35,39).
What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 646.64 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132642985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).