4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide

C13H12FN3O2S2 — CID 82845468

IUPAC4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide
SMILESCc1sc(NS(=O)(=O)c2ccc(N)c(F)c2)c(C#N)c1C
InChIInChI=1S/C13H12FN3O2S2/c1-7-8(2)20-13(10(7)6-15)17-21(18,19)9-3-4-12(16)11(14)5-9/h3-5,17H,16H2,1-2H3
InChIKeyPLAQKQXTMGCULC-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.76
Rot. Bonds3

About 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide

4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide (PubChem CID 82845468) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide
PubChem CID82845468
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide
SMILESCc1sc(NS(=O)(=O)c2ccc(N)c(F)c2)c(C#N)c1C
InChIInChI=1S/C13H12FN3O2S2/c1-7-8(2)20-13(10(7)6-15)17-21(18,19)9-3-4-12(16)11(14)5-9/h3-5,17H,16H2,1-2H3
InChIKeyPLAQKQXTMGCULC-UHFFFAOYSA-N
XLogP2.76
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide
CID 61109836
2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
CID 61110212
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methoxybenzenesulfonamide
CID 45147330
4-amino-N-(2-cyano-3-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845262
4-amino-N-(3-cyano-4-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845927
4-amino-3-fluoro-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 82843952
4-amino-N-(2,6-difluorophenyl)-3-fluorobenzenesulfonamide
CID 82843706
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-fluorobenzenesulfonamide
CID 82844498
4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide
CID 82844080
2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyridine-3-sulfonamide
CID 61052071
3-amino-N-(3-cyanothiophen-2-yl)-4-fluorobenzenesulfonamide
CID 61107621
N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide
CID 115912283

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide (CID 82845468) is 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide is Cc1sc(NS(=O)(=O)c2ccc(N)c(F)c2)c(C#N)c1C.
What is the InChIKey of 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide?
The InChIKey is PLAQKQXTMGCULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-7-8(2)20-13(10(7)6-15)17-21(18,19)9-3-4-12(16)11(14)5-9/h3-5,17H,16H2,1-2H3.
What are the key properties of 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide?
4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide has a molecular weight of 325.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 82845468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).