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

C32H37ClFN3O4S — CID 133176764

IUPAC2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H37ClFN3O4S/c1-23-13-15-25(16-14-23)21-36(31(38)22-37(42(2,40)41)27-17-18-29(34)28(33)20-27)30(19-24-9-5-3-6-10-24)32(39)35-26-11-7-4-8-12-26/h3,5-6,9-10,13-18,20,26,30H,4,7-8,11-12,19,21-22H2,1-2H3,(H,35,39)
InChIKeyCRBRLZRPADUCQF-UHFFFAOYSA-N
MW614.18 g/mol
LogP5.64
Rot. Bonds11

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

2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176764) has the molecular formula C32H37ClFN3O4S and a molecular weight of 614.18 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133176764
Molecular FormulaC32H37ClFN3O4S
Molecular Weight614.18 g/mol
Exact Mass613.22
IUPAC Name2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H37ClFN3O4S/c1-23-13-15-25(16-14-23)21-36(31(38)22-37(42(2,40)41)27-17-18-29(34)28(33)20-27)30(19-24-9-5-3-6-10-24)32(39)35-26-11-7-4-8-12-26/h3,5-6,9-10,13-18,20,26,30H,4,7-8,11-12,19,21-22H2,1-2H3,(H,35,39)
InChIKeyCRBRLZRPADUCQF-UHFFFAOYSA-N
XLogP5.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.18
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076765
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176783
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103248
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536024
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177687
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505875
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100660756
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125089144
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248703
(2R)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525812
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622671

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176764) is 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is CRBRLZRPADUCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN3O4S/c1-23-13-15-25(16-14-23)21-36(31(38)22-37(42(2,40)41)27-17-18-29(34)28(33)20-27)30(19-24-9-5-3-6-10-24)32(39)35-26-11-7-4-8-12-26/h3,5-6,9-10,13-18,20,26,30H,4,7-8,11-12,19,21-22H2,1-2H3,(H,35,39).
What are the key properties of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 614.18 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).