3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C14H13F3N2O2S — CID 4583533

IUPAC3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C14H13F3N2O2S/c1-9-5-6-12(8-13(9)18)22(20,21)19-11-4-2-3-10(7-11)14(15,16)17/h2-8,19H,18H2,1H3
InChIKeyOAXYHSGWCABISI-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.40
Rot. Bonds3

About 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 4583533) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID4583533
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C14H13F3N2O2S/c1-9-5-6-12(8-13(9)18)22(20,21)19-11-4-2-3-10(7-11)14(15,16)17/h2-8,19H,18H2,1H3
InChIKeyOAXYHSGWCABISI-UHFFFAOYSA-N
XLogP3.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 4583533) is 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is OAXYHSGWCABISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-9-5-6-12(8-13(9)18)22(20,21)19-11-4-2-3-10(7-11)14(15,16)17/h2-8,19H,18H2,1H3.
What are the key properties of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 330.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 4583533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).