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

C11H11N3O4S2 — CID 110717463

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C11H11N3O4S2/c1-8-13-9(7-19-8)6-12-20(17,18)11-4-2-3-10(5-11)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyXRKDKPLAXNWQCC-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.84
Rot. Bonds5

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110717463) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110717463
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C11H11N3O4S2/c1-8-13-9(7-19-8)6-12-20(17,18)11-4-2-3-10(5-11)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyXRKDKPLAXNWQCC-UHFFFAOYSA-N
XLogP1.84
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.84
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 N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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

3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 122354206
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 109423246
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 7152309
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 65481025
2-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)acetamide
CID 19242160
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide (CID 110717463) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is XRKDKPLAXNWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c1-8-13-9(7-19-8)6-12-20(17,18)11-4-2-3-10(5-11)14(15)16/h2-5,7,12H,6H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 1.84, 5 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-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110717463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).