2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide

C11H14BrN3O2S — CID 106338562

IUPAC2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C11H14BrN3O2S/c1-15(2)18(16,17)6-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,5-6H2,1-2H3
InChIKeyKGJNSACIDCBSOZ-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.62
Rot. Bonds5

About 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide

2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide (PubChem CID 106338562) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
PubChem CID106338562
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C11H14BrN3O2S/c1-15(2)18(16,17)6-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,5-6H2,1-2H3
InChIKeyKGJNSACIDCBSOZ-UHFFFAOYSA-N
XLogP1.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide
CID 106338578
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
CID 114890677
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 114002525
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
CID 114808012
2-[(4-cyanopyridazin-3-yl)amino]-N,N-dimethylethanesulfonamide
CID 106338532
5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile
CID 114132656

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide (CID 106338562) is 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1ccc(Br)cc1C#N.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide?
The InChIKey is KGJNSACIDCBSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-15(2)18(16,17)6-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide?
2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide has a molecular weight of 332.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106338562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).