1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

C8H8N2O3S2 — CID 1387

IUPAC1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILESCn1sc(=O)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
InChIKeyDFPYCCVFXMWMJM-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.25
Rot. Bonds1

About 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide (PubChem CID 1387) has the molecular formula C8H8N2O3S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
PubChem CID1387
Molecular FormulaC8H8N2O3S2
Molecular Weight244.30 g/mol
Exact Mass244.00
IUPAC Name1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILESCn1sc(=O)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
InChIKeyDFPYCCVFXMWMJM-UHFFFAOYSA-N
XLogP0.25
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
The IUPAC name of 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide (CID 1387) is 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
The canonical SMILES for 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide is Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
The InChIKey is DFPYCCVFXMWMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13).
What are the key properties of 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide has a molecular weight of 244.30 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide is sourced from PubChem (CID 1387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).