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

C32H38ClFN4O4S — CID 100599205

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C32H38ClFN4O4S/c1-36(2)43(41,42)38(29-19-10-9-18-28(29)34)23-31(39)37(22-25-14-11-15-26(33)20-25)30(21-24-12-5-3-6-13-24)32(40)35-27-16-7-4-8-17-27/h3,5-6,9-15,18-20,27,30H,4,7-8,16-17,21-23H2,1-2H3,(H,35,40)/t30-/m0/s1
InChIKeyVHDFUKCMDRKDIC-PMERELPUSA-N
MW629.20 g/mol
LogP5.18
Rot. Bonds12

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

(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100599205) has the molecular formula C32H38ClFN4O4S and a molecular weight of 629.20 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100599205
Molecular FormulaC32H38ClFN4O4S
Molecular Weight629.20 g/mol
Exact Mass628.23
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C32H38ClFN4O4S/c1-36(2)43(41,42)38(29-19-10-9-18-28(29)34)23-31(39)37(22-25-14-11-15-26(33)20-25)30(21-24-12-5-3-6-13-24)32(40)35-27-16-7-4-8-17-27/h3,5-6,9-15,18-20,27,30H,4,7-8,16-17,21-23H2,1-2H3,(H,35,40)/t30-/m0/s1
InChIKeyVHDFUKCMDRKDIC-PMERELPUSA-N
XLogP5.18
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.20
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249441
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522353
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252397
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177456
(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
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248073
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
CID 132627367
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100540942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100599205) is (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1F.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VHDFUKCMDRKDIC-PMERELPUSA-N. The full InChI is InChI=1S/C32H38ClFN4O4S/c1-36(2)43(41,42)38(29-19-10-9-18-28(29)34)23-31(39)37(22-25-14-11-15-26(33)20-25)30(21-24-12-5-3-6-13-24)32(40)35-27-16-7-4-8-17-27/h3,5-6,9-15,18-20,27,30H,4,7-8,16-17,21-23H2,1-2H3,(H,35,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 629.20 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100599205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).