2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide

C10H12BrN3O2S — CID 114175304

IUPAC2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C10H12BrN3O2S/c1-13-17(15,16)5-4-14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyXDPNRAFHJPHIID-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.28
Rot. Bonds5

About 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide

2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide (PubChem CID 114175304) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
PubChem CID114175304
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C10H12BrN3O2S/c1-13-17(15,16)5-4-14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyXDPNRAFHJPHIID-UHFFFAOYSA-N
XLogP1.28
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
CID 106338562
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 114002525
2-amino-5-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333410
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide (CID 114175304) is 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1ccc(Br)cc1C#N.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide?
The InChIKey is XDPNRAFHJPHIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c1-13-17(15,16)5-4-14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3.
What are the key properties of 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide?
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide has a molecular weight of 318.20 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide is sourced from PubChem (CID 114175304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).