2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide

C25H28BrN3O5S2 — CID 43874395

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H28BrN3O5S2/c1-28(2)35(31,32)23-12-8-21(9-13-23)18-27-25(30)19-29(17-16-20-6-4-3-5-7-20)36(33,34)24-14-10-22(26)11-15-24/h3-15H,16-19H2,1-2H3,(H,27,30)
InChIKeyIGKQTGCPPKCYDA-UHFFFAOYSA-N
MW594.55 g/mol
LogP3.25
Rot. Bonds11

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 43874395) has the molecular formula C25H28BrN3O5S2 and a molecular weight of 594.55 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
PubChem CID43874395
Molecular FormulaC25H28BrN3O5S2
Molecular Weight594.55 g/mol
Exact Mass593.07
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H28BrN3O5S2/c1-28(2)35(31,32)23-12-8-21(9-13-23)18-27-25(30)19-29(17-16-20-6-4-3-5-7-20)36(33,34)24-14-10-22(26)11-15-24/h3-15H,16-19H2,1-2H3,(H,27,30)
InChIKeyIGKQTGCPPKCYDA-UHFFFAOYSA-N
XLogP3.25
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874380
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
CID 126064929
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119955
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 1120654
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-(2-methoxyethyl)acetamide
CID 3138915
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119933
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874567
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874511
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861126
N-(2-bromophenyl)-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 124544246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide (CID 43874395) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide is CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is IGKQTGCPPKCYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O5S2/c1-28(2)35(31,32)23-12-8-21(9-13-23)18-27-25(30)19-29(17-16-20-6-4-3-5-7-20)36(33,34)24-14-10-22(26)11-15-24/h3-15H,16-19H2,1-2H3,(H,27,30).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 594.55 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 43874395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).