N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C15H12ClN3O5S2 — CID 100725623

IUPACN-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc21
InChIInChI=1S/C15H12ClN3O5S2/c1-2-18-13-6-4-10(8-14(13)25-15(18)20)26(23,24)17-12-7-9(19(21)22)3-5-11(12)16/h3-8,17H,2H2,1H3
InChIKeyZFVBTVACUORONI-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.45
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100725623) has the molecular formula C15H12ClN3O5S2 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100725623
Molecular FormulaC15H12ClN3O5S2
Molecular Weight413.86 g/mol
Exact Mass412.99
IUPAC NameN-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc21
InChIInChI=1S/C15H12ClN3O5S2/c1-2-18-13-6-4-10(8-14(13)25-15(18)20)26(23,24)17-12-7-9(19(21)22)3-5-11(12)16/h3-8,17H,2H2,1H3
InChIKeyZFVBTVACUORONI-UHFFFAOYSA-N
XLogP3.45
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.45
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'}

Analyze N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755120
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 100542346
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100751319
N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723396
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
2-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 100724442
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723450

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100725623) is N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc21.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ZFVBTVACUORONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5S2/c1-2-18-13-6-4-10(8-14(13)25-15(18)20)26(23,24)17-12-7-9(19(21)22)3-5-11(12)16/h3-8,17H,2H2,1H3.
What are the key properties of N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 413.86 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100725623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).