4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride

C12H9ClN4O4S3 — CID 46704246

IUPAC4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H8N4O4S3.ClH/c13-23(19,20)11-6-14-4-3-9(11)21-12-15-8-2-1-7(16(17)18)5-10(8)22-12;/h1-6H,(H2,13,19,20);1H
InChIKeyBVQQERDHVLGYGR-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.82
Rot. Bonds4

About 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride

4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride (PubChem CID 46704246) has the molecular formula C12H9ClN4O4S3 and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride
PubChem CID46704246
Molecular FormulaC12H9ClN4O4S3
Molecular Weight404.88 g/mol
Exact Mass403.95
IUPAC Name4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H8N4O4S3.ClH/c13-23(19,20)11-6-14-4-3-9(11)21-12-15-8-2-1-7(16(17)18)5-10(8)22-12;/h1-6H,(H2,13,19,20);1H
InChIKeyBVQQERDHVLGYGR-UHFFFAOYSA-N
XLogP2.82
TPSA129.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride?
The IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride (CID 46704246) is 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride?
The canonical SMILES for 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride is Cl.NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride?
The InChIKey is BVQQERDHVLGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S3.ClH/c13-23(19,20)11-6-14-4-3-9(11)21-12-15-8-2-1-7(16(17)18)5-10(8)22-12;/h1-6H,(H2,13,19,20);1H.
What are the key properties of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride?
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride has a molecular weight of 404.88 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride is sourced from PubChem (CID 46704246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).