2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C33H41ClN4O4S — CID 133248409

IUPAC2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C33H41ClN4O4S/c1-24-14-15-25(2)30(20-24)38(43(41,42)36(3)4)23-32(39)37(22-27-16-18-28(34)19-17-27)31(21-26-10-6-5-7-11-26)33(40)35-29-12-8-9-13-29/h5-7,10-11,14-20,29,31H,8-9,12-13,21-23H2,1-4H3,(H,35,40)
InChIKeyZMKHCYQPJKGQIU-UHFFFAOYSA-N
MW625.24 g/mol
LogP5.27
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248409) has the molecular formula C33H41ClN4O4S and a molecular weight of 625.24 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248409
Molecular FormulaC33H41ClN4O4S
Molecular Weight625.24 g/mol
Exact Mass624.25
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C33H41ClN4O4S/c1-24-14-15-25(2)30(20-24)38(43(41,42)36(3)4)23-32(39)37(22-27-16-18-28(34)19-17-27)31(21-26-10-6-5-7-11-26)33(40)35-29-12-8-9-13-29/h5-7,10-11,14-20,29,31H,8-9,12-13,21-23H2,1-4H3,(H,35,40)
InChIKeyZMKHCYQPJKGQIU-UHFFFAOYSA-N
XLogP5.27
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248073
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177456
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076034
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide
CID 125070269
(2R)-N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125099846
(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505432
(2R)-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 125062426
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247269
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085353
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177816
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125081691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248409) is 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is ZMKHCYQPJKGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN4O4S/c1-24-14-15-25(2)30(20-24)38(43(41,42)36(3)4)23-32(39)37(22-27-16-18-28(34)19-17-27)31(21-26-10-6-5-7-11-26)33(40)35-29-12-8-9-13-29/h5-7,10-11,14-20,29,31H,8-9,12-13,21-23H2,1-4H3,(H,35,40).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 625.24 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).