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

C12H15BrN2O2S — CID 107789472

IUPAC3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
SMILESCC(C)S(=O)(=O)CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-9(2)18(16,17)6-5-15-12-4-3-10(8-14)7-11(12)13/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyKUDBLUIZDVDHPX-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.56
Rot. Bonds5

About 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile

3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile (PubChem CID 107789472) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
PubChem CID107789472
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
SMILESCC(C)S(=O)(=O)CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-9(2)18(16,17)6-5-15-12-4-3-10(8-14)7-11(12)13/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyKUDBLUIZDVDHPX-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-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
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3-bromo-4-(propylamino)benzonitrile
CID 43722910
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 114002525
N-(2-bromo-4-cyanophenyl)propane-2-sulfonamide
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3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid
CID 82785130
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416
2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107789738
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-(2-phenylpropylamino)benzonitrile
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3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile (CID 107789472) is 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile is CC(C)S(=O)(=O)CCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile?
The InChIKey is KUDBLUIZDVDHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-9(2)18(16,17)6-5-15-12-4-3-10(8-14)7-11(12)13/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile?
3-bromo-4-(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 3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile is sourced from PubChem (CID 107789472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).