4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide

C14H16FN3O2S — CID 82900035

IUPAC4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide
SMILESCN(Cc1cccc(F)c1)c1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C14H16FN3O2S/c1-18(9-10-3-2-4-11(15)7-10)14-8-12(21(17,19)20)5-6-13(14)16/h2-8H,9,16H2,1H3,(H2,17,19,20)
InChIKeyHNTLHGZZZDDVQQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.69
Rot. Bonds4

About 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide

4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide (PubChem CID 82900035) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide
PubChem CID82900035
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide
SMILESCN(Cc1cccc(F)c1)c1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C14H16FN3O2S/c1-18(9-10-3-2-4-11(15)7-10)14-8-12(21(17,19)20)5-6-13(14)16/h2-8H,9,16H2,1H3,(H2,17,19,20)
InChIKeyHNTLHGZZZDDVQQ-UHFFFAOYSA-N
XLogP1.69
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[methyl(pyridin-4-ylmethyl)amino]benzenesulfonamide
CID 82907539
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-sulfamoylbenzamide
CID 24546886
5-N-[(3-fluorophenyl)methyl]-5-N-methylquinoline-5,8-diamine
CID 43449405
8-N-[(3-fluorophenyl)methyl]-8-N-methylquinoline-5,8-diamine
CID 43450087
2-(aminomethyl)-4-fluoro-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 43313878
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide
CID 82900255
1-ethyl-1-[(3-fluorophenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27871672
3-amino-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzenesulfonamide
CID 43256607
3-fluoro-4-[(3-fluorophenyl)methoxy]benzenesulfonamide
CID 43342382

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide?
The IUPAC name of 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide (CID 82900035) is 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide is CN(Cc1cccc(F)c1)c1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide?
The InChIKey is HNTLHGZZZDDVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-18(9-10-3-2-4-11(15)7-10)14-8-12(21(17,19)20)5-6-13(14)16/h2-8H,9,16H2,1H3,(H2,17,19,20).
What are the key properties of 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide?
4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide is sourced from PubChem (CID 82900035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).