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

C11H10FN3O4S2 — CID 115421813

IUPAC4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10FN3O4S2/c1-6-3-8(4-9(10(6)12)15(16)17)21(18,19)14-11-13-5-7(2)20-11/h3-5H,1-2H3,(H,13,14)
InChIKeyFNVDBVLQJGSJPS-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.61
Rot. Bonds4

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

4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 115421813) has the molecular formula C11H10FN3O4S2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide
PubChem CID115421813
Molecular FormulaC11H10FN3O4S2
Molecular Weight331.35 g/mol
Exact Mass331.01
IUPAC Name4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10FN3O4S2/c1-6-3-8(4-9(10(6)12)15(16)17)21(18,19)14-11-13-5-7(2)20-11/h3-5H,1-2H3,(H,13,14)
InChIKeyFNVDBVLQJGSJPS-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

4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421974
4-fluoro-3-methyl-5-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 115421878
4-cyano-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106919709
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 43325334
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
3-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421295
3-(aminomethyl)-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106060889
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide (CID 115421813) is 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide is Cc1cnc(NS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is FNVDBVLQJGSJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S2/c1-6-3-8(4-9(10(6)12)15(16)17)21(18,19)14-11-13-5-7(2)20-11/h3-5H,1-2H3,(H,13,14).
What are the key properties of 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide?
4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-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 4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).