4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide

C18H17N3O2S3 — CID 71843254

IUPAC4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
SMILESCC(C)CSc1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1
InChIInChI=1S/C18H17N3O2S3/c1-12(2)11-24-18-20-16-8-5-14(9-17(16)25-18)21-26(22,23)15-6-3-13(10-19)4-7-15/h3-9,12,21H,11H2,1-2H3
InChIKeyJBFUMFQBDNJFNH-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.72
Rot. Bonds6

About 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide

4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide (PubChem CID 71843254) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
PubChem CID71843254
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC Name4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
SMILESCC(C)CSc1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1
InChIInChI=1S/C18H17N3O2S3/c1-12(2)11-24-18-20-16-8-5-14(9-17(16)25-18)21-26(22,23)15-6-3-13(10-19)4-7-15/h3-9,12,21H,11H2,1-2H3
InChIKeyJBFUMFQBDNJFNH-UHFFFAOYSA-N
XLogP4.72
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide
CID 50839756
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 25044423
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide (CID 71843254) is 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide is CC(C)CSc1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1.
What is the InChIKey of 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
The InChIKey is JBFUMFQBDNJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-12(2)11-24-18-20-16-8-5-14(9-17(16)25-18)21-26(22,23)15-6-3-13(10-19)4-7-15/h3-9,12,21H,11H2,1-2H3.
What are the key properties of 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 71843254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).