4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile

C13H15N3O2S2 — CID 65251846

IUPAC4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H15N3O2S2/c1-13(2,8-14)5-6-20(17,18)12-16-10-4-3-9(15)7-11(10)19-12/h3-4,7H,5-6,15H2,1-2H3
InChIKeyCOTWCTAQQHYNHW-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.59
Rot. Bonds4

About 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile

4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile (PubChem CID 65251846) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
PubChem CID65251846
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H15N3O2S2/c1-13(2,8-14)5-6-20(17,18)12-16-10-4-3-9(15)7-11(10)19-12/h3-4,7H,5-6,15H2,1-2H3
InChIKeyCOTWCTAQQHYNHW-UHFFFAOYSA-N
XLogP2.59
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 61369330
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
CID 61367237
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708
4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile (CID 65251846) is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile?
The InChIKey is COTWCTAQQHYNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-13(2,8-14)5-6-20(17,18)12-16-10-4-3-9(15)7-11(10)19-12/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile?
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile has a molecular weight of 309.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).