4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile

C12H15BrN2O2S — CID 114002525

IUPAC4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
SMILESCC(C)S(=O)(=O)CCNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H15BrN2O2S/c1-9(2)18(16,17)6-5-15-12-7-11(13)4-3-10(12)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyLPIXCIJQGPTPBV-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.56
Rot. Bonds5

About 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile

4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile (PubChem CID 114002525) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
PubChem CID114002525
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
SMILESCC(C)S(=O)(=O)CCNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H15BrN2O2S/c1-9(2)18(16,17)6-5-15-12-7-11(13)4-3-10(12)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyLPIXCIJQGPTPBV-UHFFFAOYSA-N
XLogP2.56
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 107789472
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107797925
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
CID 106338562
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 107800429

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile (CID 114002525) is 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile is CC(C)S(=O)(=O)CCNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile?
The InChIKey is LPIXCIJQGPTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-9(2)18(16,17)6-5-15-12-7-11(13)4-3-10(12)8-14/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile?
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile has a molecular weight of 331.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile is sourced from PubChem (CID 114002525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).