3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide

C13H15FN2O2S2 — CID 115421234

IUPAC3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccsc2)cc(N)c1F
InChIInChI=1S/C13H15FN2O2S2/c1-9-5-11(6-12(15)13(9)14)20(17,18)16(2)7-10-3-4-19-8-10/h3-6,8H,7,15H2,1-2H3
InChIKeyDAOKHKNUEKNOJT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.60
Rot. Bonds4

About 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide

3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 115421234) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID115421234
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Name3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccsc2)cc(N)c1F
InChIInChI=1S/C13H15FN2O2S2/c1-9-5-11(6-12(15)13(9)14)20(17,18)16(2)7-10-3-4-19-8-10/h3-6,8H,7,15H2,1-2H3
InChIKeyDAOKHKNUEKNOJT-UHFFFAOYSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115329710
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 115421383
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81452712
3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 115421252
4-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528520
5-bromo-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-2-sulfonamide
CID 79932170
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 115421282
4-hydrazinyl-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528511
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
N-methyl-4-(methylamino)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528516
2-(aminomethyl)-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 102920365

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 115421234) is 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ccsc2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is DAOKHKNUEKNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c1-9-5-11(6-12(15)13(9)14)20(17,18)16(2)7-10-3-4-19-8-10/h3-6,8H,7,15H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115421234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).