N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H36F2N4O4S — CID 133249106

IUPACN-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C31H36F2N4O4S/c1-35(2)42(40,41)37(28-15-9-8-14-27(28)33)22-30(38)36(21-24-16-18-25(32)19-17-24)29(20-23-10-4-3-5-11-23)31(39)34-26-12-6-7-13-26/h3-5,8-11,14-19,26,29H,6-7,12-13,20-22H2,1-2H3,(H,34,39)
InChIKeyAKVJCDRROOMXMT-UHFFFAOYSA-N
MW598.72 g/mol
LogP4.28
Rot. Bonds12

About N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133249106) has the molecular formula C31H36F2N4O4S and a molecular weight of 598.72 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133249106
Molecular FormulaC31H36F2N4O4S
Molecular Weight598.72 g/mol
Exact Mass598.24
IUPAC NameN-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C31H36F2N4O4S/c1-35(2)42(40,41)37(28-15-9-8-14-27(28)33)22-30(38)36(21-24-16-18-25(32)19-17-24)29(20-23-10-4-3-5-11-23)31(39)34-26-12-6-7-13-26/h3-5,8-11,14-19,26,29H,6-7,12-13,20-22H2,1-2H3,(H,34,39)
InChIKeyAKVJCDRROOMXMT-UHFFFAOYSA-N
XLogP4.28
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589483
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177816
N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252591
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252397
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252695
(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
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247771
(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)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588896
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248747

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133249106) is N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F.
What is the InChIKey of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is AKVJCDRROOMXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O4S/c1-35(2)42(40,41)37(28-15-9-8-14-27(28)33)22-30(38)36(21-24-16-18-25(32)19-17-24)29(20-23-10-4-3-5-11-23)31(39)34-26-12-6-7-13-26/h3-5,8-11,14-19,26,29H,6-7,12-13,20-22H2,1-2H3,(H,34,39).
What are the key properties of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 598.72 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133249106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).