5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide

C14H16FN3O2S — CID 79899493

IUPAC5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2cccc(F)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C14H16FN3O2S/c1-9-13(6-12(16)7-14(9)21(17,19)20)18-8-10-3-2-4-11(15)5-10/h2-7,18H,8,16H2,1H3,(H2,17,19,20)
InChIKeyXVRGWODWIFFHAN-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.98
Rot. Bonds4

About 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide

5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 79899493) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
PubChem CID79899493
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2cccc(F)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C14H16FN3O2S/c1-9-13(6-12(16)7-14(9)21(17,19)20)18-8-10-3-2-4-11(15)5-10/h2-7,18H,8,16H2,1H3,(H2,17,19,20)
InChIKeyXVRGWODWIFFHAN-UHFFFAOYSA-N
XLogP1.98
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methyl-3-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 79896289
5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 79896384
5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 142402108
3-[(3,4-dimethylphenyl)methylamino]-2-methylbenzenesulfonamide
CID 60933450
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
5-amino-3-(4-ethylanilino)-2-methylbenzenesulfonamide
CID 79899521
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 81432551
5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
CID 107596732
3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 113334152

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide (CID 79899493) is 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide is Cc1c(NCc2cccc(F)c2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is XVRGWODWIFFHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-9-13(6-12(16)7-14(9)21(17,19)20)18-8-10-3-2-4-11(15)5-10/h2-7,18H,8,16H2,1H3,(H2,17,19,20).
What are the key properties of 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79899493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).