N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C32H39FN4O4S — CID 133252339

IUPACN-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C32H39FN4O4S/c1-35(2)42(40,41)37(28-19-10-5-11-20-28)24-31(38)36(23-26-16-12-13-21-29(26)33)30(22-25-14-6-3-7-15-25)32(39)34-27-17-8-4-9-18-27/h3,5-7,10-16,19-21,27,30H,4,8-9,17-18,22-24H2,1-2H3,(H,34,39)
InChIKeyQXHUBEKIBQIMCR-UHFFFAOYSA-N
MW594.75 g/mol
LogP4.53
Rot. Bonds12

About N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133252339) has the molecular formula C32H39FN4O4S and a molecular weight of 594.75 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133252339
Molecular FormulaC32H39FN4O4S
Molecular Weight594.75 g/mol
Exact Mass594.27
IUPAC NameN-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C32H39FN4O4S/c1-35(2)42(40,41)37(28-19-10-5-11-20-28)24-31(38)36(23-26-16-12-13-21-29(26)33)30(22-25-14-6-3-7-15-25)32(39)34-27-17-8-4-9-18-27/h3,5-7,10-16,19-21,27,30H,4,8-9,17-18,22-24H2,1-2H3,(H,34,39)
InChIKeyQXHUBEKIBQIMCR-UHFFFAOYSA-N
XLogP4.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248747
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252397
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125070700
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252695
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125068376
(2R)-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092254
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125102862
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249719
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588896
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247771
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133252339) is N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QXHUBEKIBQIMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O4S/c1-35(2)42(40,41)37(28-19-10-5-11-20-28)24-31(38)36(23-26-16-12-13-21-29(26)33)30(22-25-14-6-3-7-15-25)32(39)34-27-17-8-4-9-18-27/h3,5-7,10-16,19-21,27,30H,4,8-9,17-18,22-24H2,1-2H3,(H,34,39).
What are the key properties of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 594.75 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133252339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).