3H-1,2,3-benzoxathiazepine-8-carboxamide

C9H8N2O2S — CID 146370711

IUPAC3H-1,2,3-benzoxathiazepine-8-carboxamide
SMILESNC(=O)c1ccc2cc[nH]soc2c1
InChIInChI=1S/C9H8N2O2S/c10-9(12)7-2-1-6-3-4-11-14-13-8(6)5-7/h1-5,11H,(H2,10,12)
InChIKeyMJZKPGPUGZPSDI-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.05
Rot. Bonds1

About 3H-1,2,3-benzoxathiazepine-8-carboxamide

3H-1,2,3-benzoxathiazepine-8-carboxamide (PubChem CID 146370711) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3H-1,2,3-benzoxathiazepine-8-carboxamide.

Molecular Properties

Compound Name3H-1,2,3-benzoxathiazepine-8-carboxamide
PubChem CID146370711
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name3H-1,2,3-benzoxathiazepine-8-carboxamide
SMILESNC(=O)c1ccc2cc[nH]soc2c1
InChIInChI=1S/C9H8N2O2S/c10-9(12)7-2-1-6-3-4-11-14-13-8(6)5-7/h1-5,11H,(H2,10,12)
InChIKeyMJZKPGPUGZPSDI-UHFFFAOYSA-N
XLogP2.05
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-1,2,3-benzoxathiazepine-8-carboxamide?
The IUPAC name of 3H-1,2,3-benzoxathiazepine-8-carboxamide (CID 146370711) is 3H-1,2,3-benzoxathiazepine-8-carboxamide.
What is the SMILES notation for 3H-1,2,3-benzoxathiazepine-8-carboxamide?
The canonical SMILES for 3H-1,2,3-benzoxathiazepine-8-carboxamide is NC(=O)c1ccc2cc[nH]soc2c1.
What is the InChIKey of 3H-1,2,3-benzoxathiazepine-8-carboxamide?
The InChIKey is MJZKPGPUGZPSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-9(12)7-2-1-6-3-4-11-14-13-8(6)5-7/h1-5,11H,(H2,10,12).
What are the key properties of 3H-1,2,3-benzoxathiazepine-8-carboxamide?
3H-1,2,3-benzoxathiazepine-8-carboxamide has a molecular weight of 208.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,3-benzoxathiazepine-8-carboxamide is sourced from PubChem (CID 146370711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).