5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide

C12H10FN3O2S2 — CID 80645700

IUPAC5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)Nc2sccc2C#N)c1F
InChIInChI=1S/C12H10FN3O2S2/c1-7-4-9(15)5-10(11(7)13)20(17,18)16-12-8(6-14)2-3-19-12/h2-5,16H,15H2,1H3
InChIKeyYCJWXQBHGXABFB-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.45
Rot. Bonds3

About 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide

5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide (PubChem CID 80645700) has the molecular formula C12H10FN3O2S2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide
PubChem CID80645700
Molecular FormulaC12H10FN3O2S2
Molecular Weight311.36 g/mol
Exact Mass311.02
IUPAC Name5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)Nc2sccc2C#N)c1F
InChIInChI=1S/C12H10FN3O2S2/c1-7-4-9(15)5-10(11(7)13)20(17,18)16-12-8(6-14)2-3-19-12/h2-5,16H,15H2,1H3
InChIKeyYCJWXQBHGXABFB-UHFFFAOYSA-N
XLogP2.45
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide (CID 80645700) is 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)Nc2sccc2C#N)c1F.
What is the InChIKey of 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide?
The InChIKey is YCJWXQBHGXABFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S2/c1-7-4-9(15)5-10(11(7)13)20(17,18)16-12-8(6-14)2-3-19-12/h2-5,16H,15H2,1H3.
What are the key properties of 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide?
5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-cyanothiophen-2-yl)-2-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 80645700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).