4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile

C12H15ClN2O2S — CID 81181647

IUPAC4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-12(2,8-14)5-6-18(16,17)11-4-3-9(15)7-10(11)13/h3-4,7H,5-6,15H2,1-2H3
InChIKeyPDALIVMMZUSQMD-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.64
Rot. Bonds4

About 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile

4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile (PubChem CID 81181647) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
PubChem CID81181647
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-12(2,8-14)5-6-18(16,17)11-4-3-9(15)7-10(11)13/h3-4,7H,5-6,15H2,1-2H3
InChIKeyPDALIVMMZUSQMD-UHFFFAOYSA-N
XLogP2.64
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 81181811
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
3-chloro-4-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 107914389
3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
CID 81182642
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile (CID 81181647) is 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The InChIKey is PDALIVMMZUSQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-12(2,8-14)5-6-18(16,17)11-4-3-9(15)7-10(11)13/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile has a molecular weight of 286.78 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81181647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).