2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H39ClFN3O4S — CID 133252543

IUPAC2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C37H39ClFN3O4S/c1-27-15-21-34(22-16-27)47(45,46)42(33-14-8-11-30(38)24-33)26-36(43)41(25-29-17-19-31(39)20-18-29)35(23-28-9-4-2-5-10-28)37(44)40-32-12-6-3-7-13-32/h2,4-5,8-11,14-22,24,32,35H,3,6-7,12-13,23,25-26H2,1H3,(H,40,44)
InChIKeyNJKKOLURIBPPHO-UHFFFAOYSA-N
MW676.25 g/mol
LogP7.07
Rot. Bonds12

About 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252543) has the molecular formula C37H39ClFN3O4S and a molecular weight of 676.25 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133252543
Molecular FormulaC37H39ClFN3O4S
Molecular Weight676.25 g/mol
Exact Mass675.23
IUPAC Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C37H39ClFN3O4S/c1-27-15-21-34(22-16-27)47(45,46)42(33-14-8-11-30(38)24-33)26-36(43)41(25-29-17-19-31(39)20-18-29)35(23-28-9-4-2-5-10-28)37(44)40-32-12-6-3-7-13-32/h2,4-5,8-11,14-22,24,32,35H,3,6-7,12-13,23,25-26H2,1H3,(H,40,44)
InChIKeyNJKKOLURIBPPHO-UHFFFAOYSA-N
XLogP7.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.25
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125079944
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085301
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177321
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252544
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248926
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100514968
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603198
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100510102
N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247263
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070560
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083492

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252543) is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is NJKKOLURIBPPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN3O4S/c1-27-15-21-34(22-16-27)47(45,46)42(33-14-8-11-30(38)24-33)26-36(43)41(25-29-17-19-31(39)20-18-29)35(23-28-9-4-2-5-10-28)37(44)40-32-12-6-3-7-13-32/h2,4-5,8-11,14-22,24,32,35H,3,6-7,12-13,23,25-26H2,1H3,(H,40,44).
What are the key properties of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 676.25 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).