sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate

C14H11N2NaO3S2 — CID 23710157

IUPACsodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H12N2O3S2.Na/c1-9-8-10(6-7-11(9)16-21(17,18)19)14-15-12-4-2-3-5-13(12)20-14;/h2-8,16H,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyKGEDMZUXMXUVPA-UHFFFAOYSA-M
MW342.38 g/mol
LogP0.15
Rot. Bonds3

About sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate

sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate (PubChem CID 23710157) has the molecular formula C14H11N2NaO3S2 and a molecular weight of 342.38 g/mol. Its IUPAC name is sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate.

Molecular Properties

Compound Namesodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
PubChem CID23710157
Molecular FormulaC14H11N2NaO3S2
Molecular Weight342.38 g/mol
Exact Mass342.01
IUPAC Namesodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H12N2O3S2.Na/c1-9-8-10(6-7-11(9)16-21(17,18)19)14-15-12-4-2-3-5-13(12)20-14;/h2-8,16H,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyKGEDMZUXMXUVPA-UHFFFAOYSA-M
XLogP0.15
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1H-imidazole-5-sulfonamide
CID 46392593
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 50835410
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801

Frequently Asked Questions

What is the IUPAC name of sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate?
The IUPAC name of sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate (CID 23710157) is sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate.
What is the SMILES notation for sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate?
The canonical SMILES for sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate is Cc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate?
The InChIKey is KGEDMZUXMXUVPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O3S2.Na/c1-9-8-10(6-7-11(9)16-21(17,18)19)14-15-12-4-2-3-5-13(12)20-14;/h2-8,16H,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate?
sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate has a molecular weight of 342.38 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate is sourced from PubChem (CID 23710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).