4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile

C12H15ClN2O2S — CID 81201878

IUPAC4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-12(2,8-14)5-6-18(16,17)11-7-9(15)3-4-10(11)13/h3-4,7H,5-6,15H2,1-2H3
InChIKeyYLTFUQAAOJBQSF-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.64
Rot. Bonds4

About 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile

4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile (PubChem CID 81201878) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
PubChem CID81201878
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-12(2,8-14)5-6-18(16,17)11-7-9(15)3-4-10(11)13/h3-4,7H,5-6,15H2,1-2H3
InChIKeyYLTFUQAAOJBQSF-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-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
CID 114192907
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
4-chloro-3-(2-ethylbutylsulfonyl)aniline
CID 82935838
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile (CID 81201878) is 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The InChIKey is YLTFUQAAOJBQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-12(2,8-14)5-6-18(16,17)11-7-9(15)3-4-10(11)13/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
4-(5-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-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81201878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).