2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O5S — CID 132626961

IUPAC2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H36ClN3O5S/c1-19-16-22(28)12-15-25(19)31(37(4,34)35)18-26(32)30(17-21-10-13-24(36-3)14-11-21)20(2)27(33)29-23-8-6-5-7-9-23/h10-16,20,23H,5-9,17-18H2,1-4H3,(H,29,33)
InChIKeyIMKVNKJBTHPZRC-UHFFFAOYSA-N
MW550.12 g/mol
LogP4.29
Rot. Bonds10

About 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132626961) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132626961
Molecular FormulaC27H36ClN3O5S
Molecular Weight550.12 g/mol
Exact Mass549.21
IUPAC Name2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H36ClN3O5S/c1-19-16-22(28)12-15-25(19)31(37(4,34)35)18-26(32)30(17-21-10-13-24(36-3)14-11-21)20(2)27(33)29-23-8-6-5-7-9-23/h10-16,20,23H,5-9,17-18H2,1-4H3,(H,29,33)
InChIKeyIMKVNKJBTHPZRC-UHFFFAOYSA-N
XLogP4.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.12
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132630383
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125056386
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125059872
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100514349
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132677377
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061403
N-cyclohexyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132630387
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513470
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624625
2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132630998
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125058550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132626961) is 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is IMKVNKJBTHPZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-19-16-22(28)12-15-25(19)31(37(4,34)35)18-26(32)30(17-21-10-13-24(36-3)14-11-21)20(2)27(33)29-23-8-6-5-7-9-23/h10-16,20,23H,5-9,17-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 550.12 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132626961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).