2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide

C14H20N2O2S3 — CID 142682349

IUPAC2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)NCCC(C)C)cc2s1
InChIInChI=1S/C14H20N2O2S3/c1-4-19-14-16-12-6-5-11(9-13(12)20-14)21(17,18)15-8-7-10(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyOCZUEAHIIYYEMV-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.73
Rot. Bonds7

About 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide

2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 142682349) has the molecular formula C14H20N2O2S3 and a molecular weight of 344.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID142682349
Molecular FormulaC14H20N2O2S3
Molecular Weight344.53 g/mol
Exact Mass344.07
IUPAC Name2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)NCCC(C)C)cc2s1
InChIInChI=1S/C14H20N2O2S3/c1-4-19-14-16-12-6-5-11(9-13(12)20-14)21(17,18)15-8-7-10(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyOCZUEAHIIYYEMV-UHFFFAOYSA-N
XLogP3.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682317
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682262
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide
CID 46374849
2-amino-N-(3-methylbutyl)quinoline-6-sulfonamide
CID 62149054

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide (CID 142682349) is 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide is CCSc1nc2ccc(S(=O)(=O)NCCC(C)C)cc2s1.
What is the InChIKey of 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is OCZUEAHIIYYEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S3/c1-4-19-14-16-12-6-5-11(9-13(12)20-14)21(17,18)15-8-7-10(2)3/h5-6,9-10,15H,4,7-8H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide?
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 344.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 142682349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).