N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide

C15H13N3O5S2 — CID 1367261

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C15H13N3O5S2/c1-2-23-11-5-8-13-14(9-11)24-15(16-13)17-25(21,22)12-6-3-10(4-7-12)18(19)20/h3-9H,2H2,1H3,(H,16,17)
InChIKeyNFVXLHJYXFZJIL-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.40
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 1367261) has the molecular formula C15H13N3O5S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID1367261
Molecular FormulaC15H13N3O5S2
Molecular Weight379.42 g/mol
Exact Mass379.03
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C15H13N3O5S2/c1-2-23-11-5-8-13-14(9-11)24-15(16-13)17-25(21,22)12-6-3-10(4-7-12)18(19)20/h3-9H,2H2,1H3,(H,16,17)
InChIKeyNFVXLHJYXFZJIL-UHFFFAOYSA-N
XLogP3.40
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

Ethoxzolamide
CID 3295
2-Amino-6-methoxybenzothiazole
CID 15630
Amino-6-ethoxybenzothiazole, 2-
CID 7192
6-Phenoxybenzo[d]thiazol-2-amine
CID 2344996
Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine
CID 234497
N-(1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 711108
1-(6-Ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
CID 888504
6-(2,2,2-Trifluoroethoxy)-1,3-benzothiazol-2-amine
CID 10562485
(6-Ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 129012500
N-(4-(N-(6-ethoxybenzo[d]thiazol-2-yl)sulfamoyl)phenyl)acetamide
CID 655616
3-(6-Ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
CID 942915
N-[2-(6-Ethoxy-benzothiazol-2-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 1951158

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide (CID 1367261) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide is CCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is NFVXLHJYXFZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S2/c1-2-23-11-5-8-13-14(9-11)24-15(16-13)17-25(21,22)12-6-3-10(4-7-12)18(19)20/h3-9H,2H2,1H3,(H,16,17).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 379.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1367261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).