N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide

C11H10FN3O4S2 — CID 115589504

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C11H10FN3O4S2/c1-6-7(2)20-11(13-6)14-21(18,19)9-5-3-4-8(12)10(9)15(16)17/h3-5H,1-2H3,(H,13,14)
InChIKeyPWAZTSQZBQPQMD-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.61
Rot. Bonds4

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 115589504) has the molecular formula C11H10FN3O4S2 and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID115589504
Molecular FormulaC11H10FN3O4S2
Molecular Weight331.35 g/mol
Exact Mass331.01
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C11H10FN3O4S2/c1-6-7(2)20-11(13-6)14-21(18,19)9-5-3-4-8(12)10(9)15(16)17/h3-5H,1-2H3,(H,13,14)
InChIKeyPWAZTSQZBQPQMD-UHFFFAOYSA-N
XLogP2.61
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.61
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

3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 115993561
N-(4-chlorophenyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115584203
3-fluoro-2-nitro-N-thiophen-3-ylbenzenesulfonamide
CID 112694993
3-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 115993230
3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 75420865
3-fluoro-N-(1-methylpyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 47345276
4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 79177691
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106054763
3-fluoro-N-(3-iodophenyl)-2-nitrobenzenesulfonamide
CID 115584207
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80741638
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(ethylamino)pyridine-3-sulfonamide
CID 62152788

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide (CID 115589504) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is PWAZTSQZBQPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S2/c1-6-7(2)20-11(13-6)14-21(18,19)9-5-3-4-8(12)10(9)15(16)17/h3-5H,1-2H3,(H,13,14).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 331.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115589504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).