1,3-benzothiazol-2-ylmethanesulfonamide

C8H8N2O2S2 — CID 79818870

IUPAC1,3-benzothiazol-2-ylmethanesulfonamide
SMILESNS(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C8H8N2O2S2/c9-14(11,12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H2,9,11,12)
InChIKeyDOCQHLHWQVWHRA-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.08
Rot. Bonds2

About 1,3-benzothiazol-2-ylmethanesulfonamide

1,3-benzothiazol-2-ylmethanesulfonamide (PubChem CID 79818870) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethanesulfonamide
PubChem CID79818870
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC Name1,3-benzothiazol-2-ylmethanesulfonamide
SMILESNS(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C8H8N2O2S2/c9-14(11,12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H2,9,11,12)
InChIKeyDOCQHLHWQVWHRA-UHFFFAOYSA-N
XLogP1.08
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
CID 104632556
4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine
CID 104631686
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
2-ethyl-1,3-benzothiazole
CID 123878265
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate
CID 115629693

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethanesulfonamide?
The IUPAC name of 1,3-benzothiazol-2-ylmethanesulfonamide (CID 79818870) is 1,3-benzothiazol-2-ylmethanesulfonamide.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethanesulfonamide?
The canonical SMILES for 1,3-benzothiazol-2-ylmethanesulfonamide is NS(=O)(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethanesulfonamide?
The InChIKey is DOCQHLHWQVWHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c9-14(11,12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H2,9,11,12).
What are the key properties of 1,3-benzothiazol-2-ylmethanesulfonamide?
1,3-benzothiazol-2-ylmethanesulfonamide has a molecular weight of 228.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethanesulfonamide is sourced from PubChem (CID 79818870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).