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

C13H18N2O3S — CID 81206552

IUPAC4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCOc1cc(N)ccc1S(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C13H18N2O3S/c1-13(2,9-14)6-7-19(16,17)12-5-4-10(15)8-11(12)18-3/h4-5,8H,6-7,15H2,1-3H3
InChIKeyNORGFYPUQXIZLV-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.99
Rot. Bonds5

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

4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile (PubChem CID 81206552) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
PubChem CID81206552
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCOc1cc(N)ccc1S(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C13H18N2O3S/c1-13(2,9-14)6-7-19(16,17)12-5-4-10(15)8-11(12)18-3/h4-5,8H,6-7,15H2,1-3H3
InChIKeyNORGFYPUQXIZLV-UHFFFAOYSA-N
XLogP1.99
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]pyridin-2-one
CID 82899915
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile (CID 81206552) is 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile is COc1cc(N)ccc1S(=O)(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile?
The InChIKey is NORGFYPUQXIZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,9-14)6-7-19(16,17)12-5-4-10(15)8-11(12)18-3/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile?
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile has a molecular weight of 282.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81206552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).