2,1-benzothiazepine-3-sulfonamide

C9H8N2O2S2 — CID 88632886

IUPAC2,1-benzothiazepine-3-sulfonamide
SMILESNS(=O)(=O)C1=CC=c2ccccc2=NS1
InChIInChI=1S/C9H8N2O2S2/c10-15(12,13)9-6-5-7-3-1-2-4-8(7)11-14-9/h1-6H,(H2,10,12,13)
InChIKeyADOVCCGIHDYMSM-UHFFFAOYSA-N
MW240.31 g/mol
LogP-0.12
Rot. Bonds1

About 2,1-benzothiazepine-3-sulfonamide

2,1-benzothiazepine-3-sulfonamide (PubChem CID 88632886) has the molecular formula C9H8N2O2S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2,1-benzothiazepine-3-sulfonamide.

Molecular Properties

Compound Name2,1-benzothiazepine-3-sulfonamide
PubChem CID88632886
Molecular FormulaC9H8N2O2S2
Molecular Weight240.31 g/mol
Exact Mass240.00
IUPAC Name2,1-benzothiazepine-3-sulfonamide
SMILESNS(=O)(=O)C1=CC=c2ccccc2=NS1
InChIInChI=1S/C9H8N2O2S2/c10-15(12,13)9-6-5-7-3-1-2-4-8(7)11-14-9/h1-6H,(H2,10,12,13)
InChIKeyADOVCCGIHDYMSM-UHFFFAOYSA-N
XLogP-0.12
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazepine-3-sulfonamide?
The IUPAC name of 2,1-benzothiazepine-3-sulfonamide (CID 88632886) is 2,1-benzothiazepine-3-sulfonamide.
What is the SMILES notation for 2,1-benzothiazepine-3-sulfonamide?
The canonical SMILES for 2,1-benzothiazepine-3-sulfonamide is NS(=O)(=O)C1=CC=c2ccccc2=NS1.
What is the InChIKey of 2,1-benzothiazepine-3-sulfonamide?
The InChIKey is ADOVCCGIHDYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S2/c10-15(12,13)9-6-5-7-3-1-2-4-8(7)11-14-9/h1-6H,(H2,10,12,13).
What are the key properties of 2,1-benzothiazepine-3-sulfonamide?
2,1-benzothiazepine-3-sulfonamide has a molecular weight of 240.31 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazepine-3-sulfonamide is sourced from PubChem (CID 88632886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).