3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole

C20H16F2N2O3S2 — CID 21467490

IUPAC3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole
SMILESCS(=O)c1ccc2c(ccc3c(C(F)F)nn(-c4ccc(S(C)(=O)=O)cc4)c32)c1
InChIInChI=1S/C20H16F2N2O3S2/c1-28(25)14-6-10-16-12(11-14)3-9-17-18(20(21)22)23-24(19(16)17)13-4-7-15(8-5-13)29(2,26)27/h3-11,20H,1-2H3
InChIKeyKMPHJEDFEBLGKW-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.26
Rot. Bonds4

About 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole

3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole (PubChem CID 21467490) has the molecular formula C20H16F2N2O3S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole.

Molecular Properties

Compound Name3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole
PubChem CID21467490
Molecular FormulaC20H16F2N2O3S2
Molecular Weight434.49 g/mol
Exact Mass434.06
IUPAC Name3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole
SMILESCS(=O)c1ccc2c(ccc3c(C(F)F)nn(-c4ccc(S(C)(=O)=O)cc4)c32)c1
InChIInChI=1S/C20H16F2N2O3S2/c1-28(25)14-6-10-16-12(11-14)3-9-17-18(20(21)22)23-24(19(16)17)13-4-7-15(8-5-13)29(2,26)27/h3-11,20H,1-2H3
InChIKeyKMPHJEDFEBLGKW-UHFFFAOYSA-N
XLogP4.26
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(difluoromethyl)-6-fluoro-7-methylbenzo[g]indazol-1-yl]benzenesulfonamide
CID 21467472
3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole
CID 19041418
6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole
CID 175789691
3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439
6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole
CID 21467541
4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline
CID 23194699
2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
CID 21221534
5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine
CID 103099058
6-(4-methylsulfinylphenyl)-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 155545020
4-[3-(difluoromethyl)-5-[2-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]phenol
CID 67804250
1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 22909693
2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole
CID 23285453

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole?
The IUPAC name of 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole (CID 21467490) is 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole.
What is the SMILES notation for 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole?
The canonical SMILES for 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole is CS(=O)c1ccc2c(ccc3c(C(F)F)nn(-c4ccc(S(C)(=O)=O)cc4)c32)c1.
What is the InChIKey of 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole?
The InChIKey is KMPHJEDFEBLGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S2/c1-28(25)14-6-10-16-12(11-14)3-9-17-18(20(21)22)23-24(19(16)17)13-4-7-15(8-5-13)29(2,26)27/h3-11,20H,1-2H3.
What are the key properties of 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole?
3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole has a molecular weight of 434.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-7-methylsulfinyl-1-(4-methylsulfonylphenyl)benzo[g]indazole is sourced from PubChem (CID 21467490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).