(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide

C32H37Cl2FN4O4S — CID 100655099

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C32H37Cl2FN4O4S/c1-37(2)44(42,43)39(29-16-10-9-15-28(29)35)22-31(40)38(21-24-17-18-26(33)27(34)19-24)30(20-23-11-5-3-6-12-23)32(41)36-25-13-7-4-8-14-25/h3,5-6,9-12,15-19,25,30H,4,7-8,13-14,20-22H2,1-2H3,(H,36,41)/t30-/m0/s1
InChIKeyLPWORLJFOYVIGD-PMERELPUSA-N
MW663.64 g/mol
LogP5.83
Rot. Bonds12

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100655099) has the molecular formula C32H37Cl2FN4O4S and a molecular weight of 663.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
PubChem CID100655099
Molecular FormulaC32H37Cl2FN4O4S
Molecular Weight663.64 g/mol
Exact Mass662.19
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C32H37Cl2FN4O4S/c1-37(2)44(42,43)39(29-16-10-9-15-28(29)35)22-31(40)38(21-24-17-18-26(33)27(34)19-24)30(20-23-11-5-3-6-12-23)32(41)36-25-13-7-4-8-14-25/h3,5-6,9-12,15-19,25,30H,4,7-8,13-14,20-22H2,1-2H3,(H,36,41)/t30-/m0/s1
InChIKeyLPWORLJFOYVIGD-PMERELPUSA-N
XLogP5.83
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-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

2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177816
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100599205
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100653562
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589483
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247771
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133249106
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252397
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522353
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249441
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 133207269
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082478
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100537754

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide (CID 100655099) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is LPWORLJFOYVIGD-PMERELPUSA-N. The full InChI is InChI=1S/C32H37Cl2FN4O4S/c1-37(2)44(42,43)39(29-16-10-9-15-28(29)35)22-31(40)38(21-24-17-18-26(33)27(34)19-24)30(20-23-11-5-3-6-12-23)32(41)36-25-13-7-4-8-14-25/h3,5-6,9-12,15-19,25,30H,4,7-8,13-14,20-22H2,1-2H3,(H,36,41)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 663.64 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100655099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).