4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide

C19H13ClF3N3O3S2 — CID 21467452

IUPAC4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
SMILESCS(=O)c1ccc2c(ccc3c(C(F)(F)F)nn(-c4ccc(S(N)(=O)=O)cc4)c32)c1Cl
InChIInChI=1S/C19H13ClF3N3O3S2/c1-30(27)15-9-8-13-12(16(15)20)6-7-14-17(13)26(25-18(14)19(21,22)23)10-2-4-11(5-3-10)31(24,28)29/h2-9H,1H3,(H2,24,28,29)
InChIKeyIOAIFJKBJIYKMN-UHFFFAOYSA-N
MW487.91 g/mol
LogP4.24
Rot. Bonds3

About 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide

4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide (PubChem CID 21467452) has the molecular formula C19H13ClF3N3O3S2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
PubChem CID21467452
Molecular FormulaC19H13ClF3N3O3S2
Molecular Weight487.91 g/mol
Exact Mass487.00
IUPAC Name4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
SMILESCS(=O)c1ccc2c(ccc3c(C(F)(F)F)nn(-c4ccc(S(N)(=O)=O)cc4)c32)c1Cl
InChIInChI=1S/C19H13ClF3N3O3S2/c1-30(27)15-9-8-13-12(16(15)20)6-7-14-17(13)26(25-18(14)19(21,22)23)10-2-4-11(5-3-10)31(24,28)29/h2-9H,1H3,(H2,24,28,29)
InChIKeyIOAIFJKBJIYKMN-UHFFFAOYSA-N
XLogP4.24
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide (CID 21467452) is 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide is CS(=O)c1ccc2c(ccc3c(C(F)(F)F)nn(-c4ccc(S(N)(=O)=O)cc4)c32)c1Cl.
What is the InChIKey of 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
The InChIKey is IOAIFJKBJIYKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3S2/c1-30(27)15-9-8-13-12(16(15)20)6-7-14-17(13)26(25-18(14)19(21,22)23)10-2-4-11(5-3-10)31(24,28)29/h2-9H,1H3,(H2,24,28,29).
What are the key properties of 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide has a molecular weight of 487.91 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-methylsulfinyl-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 21467452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).