3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide

C14H13F3N2O4S2 — CID 70564158

IUPAC3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O4S2/c1-8-2-4-10(25(19,22)23)7-13(8)24(20,21)12-5-3-9(18)6-11(12)14(15,16)17/h2-7H,18H2,1H3,(H2,19,22,23)
InChIKeyKYNFTJKPUSZCDZ-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.08
Rot. Bonds3

About 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide

3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide (PubChem CID 70564158) has the molecular formula C14H13F3N2O4S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
PubChem CID70564158
Molecular FormulaC14H13F3N2O4S2
Molecular Weight394.40 g/mol
Exact Mass394.03
IUPAC Name3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O4S2/c1-8-2-4-10(25(19,22)23)7-13(8)24(20,21)12-5-3-9(18)6-11(12)14(15,16)17/h2-7H,18H2,1H3,(H2,19,22,23)
InChIKeyKYNFTJKPUSZCDZ-UHFFFAOYSA-N
XLogP2.08
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide (CID 70564158) is 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide?
The InChIKey is KYNFTJKPUSZCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S2/c1-8-2-4-10(25(19,22)23)7-13(8)24(20,21)12-5-3-9(18)6-11(12)14(15,16)17/h2-7H,18H2,1H3,(H2,19,22,23).
What are the key properties of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide?
3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide has a molecular weight of 394.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 70564158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).