2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H37BrN4O4S — CID 133249719

IUPAC2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C31H37BrN4O4S/c1-34(2)41(39,40)36(28-15-7-4-8-16-28)23-30(37)35(22-25-17-19-26(32)20-18-25)29(21-24-11-5-3-6-12-24)31(38)33-27-13-9-10-14-27/h3-8,11-12,15-20,27,29H,9-10,13-14,21-23H2,1-2H3,(H,33,38)
InChIKeyXBVKYTIDAJGKGE-UHFFFAOYSA-N
MW641.63 g/mol
LogP4.76
Rot. Bonds12

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

2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249719) has the molecular formula C31H37BrN4O4S and a molecular weight of 641.63 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249719
Molecular FormulaC31H37BrN4O4S
Molecular Weight641.63 g/mol
Exact Mass640.17
IUPAC Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C31H37BrN4O4S/c1-34(2)41(39,40)36(28-15-7-4-8-16-28)23-30(37)35(22-25-17-19-26(32)20-18-25)29(21-24-11-5-3-6-12-24)31(38)33-27-13-9-10-14-27/h3-8,11-12,15-20,27,29H,9-10,13-14,21-23H2,1-2H3,(H,33,38)
InChIKeyXBVKYTIDAJGKGE-UHFFFAOYSA-N
XLogP4.76
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125068376
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252695
(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573038
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100653562
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095487
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125070700
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588896
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572117
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092939
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100515370
2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249636
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252339

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249719) is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is XBVKYTIDAJGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN4O4S/c1-34(2)41(39,40)36(28-15-7-4-8-16-28)23-30(37)35(22-25-17-19-26(32)20-18-25)29(21-24-11-5-3-6-12-24)31(38)33-27-13-9-10-14-27/h3-8,11-12,15-20,27,29H,9-10,13-14,21-23H2,1-2H3,(H,33,38).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 641.63 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).