2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36ClFN4O4S — CID 133247771

IUPAC2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C31H36ClFN4O4S/c1-35(2)42(40,41)37(28-19-11-10-18-27(28)33)22-30(38)36(21-24-14-6-9-17-26(24)32)29(20-23-12-4-3-5-13-23)31(39)34-25-15-7-8-16-25/h3-6,9-14,17-19,25,29H,7-8,15-16,20-22H2,1-2H3,(H,34,39)
InChIKeyXCMTYYCAMGFSSK-UHFFFAOYSA-N
MW615.17 g/mol
LogP4.79
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247771) has the molecular formula C31H36ClFN4O4S and a molecular weight of 615.17 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247771
Molecular FormulaC31H36ClFN4O4S
Molecular Weight615.17 g/mol
Exact Mass614.21
IUPAC Name2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C31H36ClFN4O4S/c1-35(2)42(40,41)37(28-19-11-10-18-27(28)33)22-30(38)36(21-24-14-6-9-17-26(24)32)29(20-23-12-4-3-5-13-23)31(39)34-25-15-7-8-16-25/h3-6,9-14,17-19,25,29H,7-8,15-16,20-22H2,1-2H3,(H,34,39)
InChIKeyXCMTYYCAMGFSSK-UHFFFAOYSA-N
XLogP4.79
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.17
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252397
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177816
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 100655099
(2R)-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092254
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133249106
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100599205
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589483
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249441
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251041
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522353
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252339
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100187

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247771) is 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is XCMTYYCAMGFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN4O4S/c1-35(2)42(40,41)37(28-19-11-10-18-27(28)33)22-30(38)36(21-24-14-6-9-17-26(24)32)29(20-23-12-4-3-5-13-23)31(39)34-25-15-7-8-16-25/h3-6,9-14,17-19,25,29H,7-8,15-16,20-22H2,1-2H3,(H,34,39).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 615.17 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).