4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide

C18H20BrN3O4S — CID 30259369

IUPAC4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-21(2)18(24)13-4-10-16(11-5-13)22(27(3,25)26)12-17(23)20-15-8-6-14(19)7-9-15/h4-11H,12H2,1-3H3,(H,20,23)
InChIKeySMESMYPWOKQPKB-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.56
Rot. Bonds6

About 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide

4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide (PubChem CID 30259369) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
PubChem CID30259369
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-21(2)18(24)13-4-10-16(11-5-13)22(27(3,25)26)12-17(23)20-15-8-6-14(19)7-9-15/h4-11H,12H2,1-3H3,(H,20,23)
InChIKeySMESMYPWOKQPKB-UHFFFAOYSA-N
XLogP2.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-anilino-2-oxoethyl)-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30257759
methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
4-[[2-(3-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30259268
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
N-(4-bromophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 1356960
2-(4-bromo-N-methylsulfonylanilino)-N-(3,4-dichlorophenyl)acetamide
CID 1295950
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 1314108
4-[[2-(3-ethoxyanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30272647
4-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30258311
2-(4-acetamido-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 113155819
N-[4-(dimethylamino)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 113154194

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide (CID 30259369) is 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
The InChIKey is SMESMYPWOKQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-21(2)18(24)13-4-10-16(11-5-13)22(27(3,25)26)12-17(23)20-15-8-6-14(19)7-9-15/h4-11H,12H2,1-3H3,(H,20,23).
What are the key properties of 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide has a molecular weight of 454.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 30259369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).