3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline

C25H18N2O3S2 — CID 102152542

IUPAC3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline
SMILESCS(=O)(=O)c1cnc2ccccc2c1Sc1cnc2ccccc2c1Oc1ccccc1
InChIInChI=1S/C25H18N2O3S2/c1-32(28,29)23-16-27-21-14-8-6-12-19(21)25(23)31-22-15-26-20-13-7-5-11-18(20)24(22)30-17-9-3-2-4-10-17/h2-16H,1H3
InChIKeyRXQSTCHRJSUIEE-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.13
Rot. Bonds5

About 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline

3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline (PubChem CID 102152542) has the molecular formula C25H18N2O3S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline.

Molecular Properties

Compound Name3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline
PubChem CID102152542
Molecular FormulaC25H18N2O3S2
Molecular Weight458.56 g/mol
Exact Mass458.08
IUPAC Name3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline
SMILESCS(=O)(=O)c1cnc2ccccc2c1Sc1cnc2ccccc2c1Oc1ccccc1
InChIInChI=1S/C25H18N2O3S2/c1-32(28,29)23-16-27-21-14-8-6-12-19(21)25(23)31-22-15-26-20-13-7-5-11-18(20)24(22)30-17-9-3-2-4-10-17/h2-16H,1H3
InChIKeyRXQSTCHRJSUIEE-UHFFFAOYSA-N
XLogP6.13
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-3-methylsulfonylquinoline
CID 141129926
4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol
CID 24827632
3-(4-methylsulfanylquinolin-3-yl)sulfanyl-4-propan-2-yloxyquinoline
CID 15270562
3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol
CID 15456220
4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
CID 101180966
4-(4-methylsulfanylphenoxy)quinolin-3-amine
CID 103963721
4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline
CID 10700395
4-(4-chlorophenoxy)quinoline-3-carboxylic acid
CID 61339884
1-chloro-4-methylsulfonylisoquinoline
CID 58724163
4-(2-bromophenyl)sulfanylquinoline-3-carboxylic acid
CID 61340802
4-(4-hydroxyphenoxy)quinoline-3-carbonitrile
CID 60870090
4-chloro-N-methylquinoline-3-sulfonamide
CID 15643029

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline?
The IUPAC name of 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline (CID 102152542) is 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline.
What is the SMILES notation for 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline?
The canonical SMILES for 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline is CS(=O)(=O)c1cnc2ccccc2c1Sc1cnc2ccccc2c1Oc1ccccc1.
What is the InChIKey of 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline?
The InChIKey is RXQSTCHRJSUIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S2/c1-32(28,29)23-16-27-21-14-8-6-12-19(21)25(23)31-22-15-26-20-13-7-5-11-18(20)24(22)30-17-9-3-2-4-10-17/h2-16H,1H3.
What are the key properties of 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline?
3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline has a molecular weight of 458.56 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline is sourced from PubChem (CID 102152542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).