4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide

C12H12ClN3O4S2 — CID 108782233

IUPAC4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nc(C(C)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H12ClN3O4S2/c1-7(11-6-21-8(2)14-11)15-22(19,20)9-3-4-10(13)12(5-9)16(17)18/h3-7,15H,1-2H3
InChIKeyMCQYBLFLCAZANF-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.05
Rot. Bonds5

About 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide

4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 108782233) has the molecular formula C12H12ClN3O4S2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID108782233
Molecular FormulaC12H12ClN3O4S2
Molecular Weight361.83 g/mol
Exact Mass361.00
IUPAC Name4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nc(C(C)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H12ClN3O4S2/c1-7(11-6-21-8(2)14-11)15-22(19,20)9-3-4-10(13)12(5-9)16(17)18/h3-7,15H,1-2H3
InChIKeyMCQYBLFLCAZANF-UHFFFAOYSA-N
XLogP3.05
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.05
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'}

Analyze 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide 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

4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 108737296
5-chloro-2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 108782236
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
3,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670072
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347
4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 108737167
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide (CID 108782233) is 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide is Cc1nc(C(C)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is MCQYBLFLCAZANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S2/c1-7(11-6-21-8(2)14-11)15-22(19,20)9-3-4-10(13)12(5-9)16(17)18/h3-7,15H,1-2H3.
What are the key properties of 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 361.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108782233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).