(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide

C24H26BrN3O5S2 — CID 94861743

IUPAC(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H26BrN3O5S2/c1-28(2)35(32,33)22-12-8-19(9-13-22)17-26-24(29)23(16-18-6-4-3-5-7-18)27-34(30,31)21-14-10-20(25)11-15-21/h3-15,23,27H,16-17H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeyWVNBMTJGVLASMR-HSZRJFAPSA-N
MW580.53 g/mol
LogP2.91
Rot. Bonds10

About (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide (PubChem CID 94861743) has the molecular formula C24H26BrN3O5S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
PubChem CID94861743
Molecular FormulaC24H26BrN3O5S2
Molecular Weight580.53 g/mol
Exact Mass579.05
IUPAC Name(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H26BrN3O5S2/c1-28(2)35(32,33)22-12-8-19(9-13-22)17-26-24(29)23(16-18-6-4-3-5-7-18)27-34(30,31)21-14-10-20(25)11-15-21/h3-15,23,27H,16-17H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeyWVNBMTJGVLASMR-HSZRJFAPSA-N
XLogP2.91
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30167399
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 124583658
2-(4-bromophenoxy)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]propanamide
CID 55812284
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874395
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 30167436
methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
CID 54050966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide (CID 94861743) is (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide is CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide?
The InChIKey is WVNBMTJGVLASMR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26BrN3O5S2/c1-28(2)35(32,33)22-12-8-19(9-13-22)17-26-24(29)23(16-18-6-4-3-5-7-18)27-34(30,31)21-14-10-20(25)11-15-21/h3-15,23,27H,16-17H2,1-2H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide has a molecular weight of 580.53 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 94861743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).