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

C11H11N3O4S2 — CID 3820035

IUPAC4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H11N3O4S2/c1-7-3-4-9(5-10(7)14(15)16)20(17,18)13-11-12-8(2)6-19-11/h3-6H,1-2H3,(H,12,13)
InChIKeySBLOXIQCWHJJRK-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.47
Rot. Bonds4

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

4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 3820035) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
PubChem CID3820035
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H11N3O4S2/c1-7-3-4-9(5-10(7)14(15)16)20(17,18)13-11-12-8(2)6-19-11/h3-6H,1-2H3,(H,12,13)
InChIKeySBLOXIQCWHJJRK-UHFFFAOYSA-N
XLogP2.47
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.47
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'}

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Related Compounds

4-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 43135540
3-amino-4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 115328636
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 74227200
3,5-dichloro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 25047855
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride
CID 163329284
2-fluoro-5-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 63288690
N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 110760967
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide (CID 3820035) is 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide is Cc1csc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is SBLOXIQCWHJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c1-7-3-4-9(5-10(7)14(15)16)20(17,18)13-11-12-8(2)6-19-11/h3-6H,1-2H3,(H,12,13).
What are the key properties of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3820035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).