N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide

C14H11N3O4S2 — CID 9166008

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C14H11N3O4S2/c1-9-15-13-6-5-10(7-14(13)22-9)16-23(20,21)12-4-2-3-11(8-12)17(18)19/h2-8,16H,1H3
InChIKeyOORJVUPBXJVNCP-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.31
Rot. Bonds4

About N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide

N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide (PubChem CID 9166008) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
PubChem CID9166008
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C14H11N3O4S2/c1-9-15-13-6-5-10(7-14(13)22-9)16-23(20,21)12-4-2-3-11(8-12)17(18)19/h2-8,16H,1H3
InChIKeyOORJVUPBXJVNCP-UHFFFAOYSA-N
XLogP3.31
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide (CID 9166008) is N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide is Cc1nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The InChIKey is OORJVUPBXJVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c1-9-15-13-6-5-10(7-14(13)22-9)16-23(20,21)12-4-2-3-11(8-12)17(18)19/h2-8,16H,1H3.
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide has a molecular weight of 349.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9166008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).