2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile

C23H16F2N2O4S2 — CID 167504395

IUPAC2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(S(C)=O)c(Oc4ccc(F)c(C#N)c4)c(F)cc32)cc1
InChIInChI=1S/C23H16F2N2O4S2/c1-14-3-6-17(7-4-14)33(29,30)27-10-9-18-21(27)12-20(25)22(23(18)32(2)28)31-16-5-8-19(24)15(11-16)13-26/h3-12H,1-2H3
InChIKeyASEWQXUONSCBLK-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.87
Rot. Bonds5

About 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile

2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile (PubChem CID 167504395) has the molecular formula C23H16F2N2O4S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile
PubChem CID167504395
Molecular FormulaC23H16F2N2O4S2
Molecular Weight486.52 g/mol
Exact Mass486.05
IUPAC Name2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(S(C)=O)c(Oc4ccc(F)c(C#N)c4)c(F)cc32)cc1
InChIInChI=1S/C23H16F2N2O4S2/c1-14-3-6-17(7-4-14)33(29,30)27-10-9-18-21(27)12-20(25)22(23(18)32(2)28)31-16-5-8-19(24)15(11-16)13-26/h3-12H,1-2H3
InChIKeyASEWQXUONSCBLK-UHFFFAOYSA-N
XLogP4.87
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
CID 175573863
3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
CID 176798887
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
(E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one
CID 171076526
6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
CID 171771317
(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
CID 171079209
4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile
CID 176852486
4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
CID 171076850
1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol
CID 171076220
methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504452
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
4-bromo-6-fluoro-5-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindole
CID 171077546

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile (CID 167504395) is 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(S(C)=O)c(Oc4ccc(F)c(C#N)c4)c(F)cc32)cc1.
What is the InChIKey of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile?
The InChIKey is ASEWQXUONSCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O4S2/c1-14-3-6-17(7-4-14)33(29,30)27-10-9-18-21(27)12-20(25)22(23(18)32(2)28)31-16-5-8-19(24)15(11-16)13-26/h3-12H,1-2H3.
What are the key properties of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile?
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile has a molecular weight of 486.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167504395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).