2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide

C14H12ClF3N2O4S2 — CID 70564487

IUPAC2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)c2cc(Cl)c(N)cc2C(F)(F)F)c1S(N)(=O)=O
InChIInChI=1S/C14H12ClF3N2O4S2/c1-7-3-2-4-11(13(7)26(20,23)24)25(21,22)12-6-9(15)10(19)5-8(12)14(16,17)18/h2-6H,19H2,1H3,(H2,20,23,24)
InChIKeyDANNZSYTZIXYPH-UHFFFAOYSA-N
MW428.84 g/mol
LogP2.73
Rot. Bonds3

About 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide

2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide (PubChem CID 70564487) has the molecular formula C14H12ClF3N2O4S2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide
PubChem CID70564487
Molecular FormulaC14H12ClF3N2O4S2
Molecular Weight428.84 g/mol
Exact Mass427.99
IUPAC Name2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)c2cc(Cl)c(N)cc2C(F)(F)F)c1S(N)(=O)=O
InChIInChI=1S/C14H12ClF3N2O4S2/c1-7-3-2-4-11(13(7)26(20,23)24)25(21,22)12-6-9(15)10(19)5-8(12)14(16,17)18/h2-6H,19H2,1H3,(H2,20,23,24)
InChIKeyDANNZSYTZIXYPH-UHFFFAOYSA-N
XLogP2.73
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide?
The IUPAC name of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide (CID 70564487) is 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide.
What is the SMILES notation for 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide?
The canonical SMILES for 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)c2cc(Cl)c(N)cc2C(F)(F)F)c1S(N)(=O)=O.
What is the InChIKey of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide?
The InChIKey is DANNZSYTZIXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4S2/c1-7-3-2-4-11(13(7)26(20,23)24)25(21,22)12-6-9(15)10(19)5-8(12)14(16,17)18/h2-6H,19H2,1H3,(H2,20,23,24).
What are the key properties of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide?
2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide has a molecular weight of 428.84 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfonyl-6-methylbenzenesulfonamide is sourced from PubChem (CID 70564487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).