4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide

C27H21ClFN3O3S — CID 144758797

IUPAC4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
SMILESCCc1cnc2cc(S(=O)Nc3ccon3)ccc2c1-c1cc(Cl)c(-c2cccc(F)c2)cc1OC
InChIInChI=1S/C27H21ClFN3O3S/c1-3-16-15-30-24-12-19(36(33)32-26-9-10-35-31-26)7-8-20(24)27(16)22-13-23(28)21(14-25(22)34-2)17-5-4-6-18(29)11-17/h4-15H,3H2,1-2H3,(H,31,32)
InChIKeyQOSOIHCZEUMSLG-UHFFFAOYSA-N
MW522.00 g/mol
LogP7.05
Rot. Bonds7

About 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide

4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide (PubChem CID 144758797) has the molecular formula C27H21ClFN3O3S and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide.

Molecular Properties

Compound Name4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
PubChem CID144758797
Molecular FormulaC27H21ClFN3O3S
Molecular Weight522.00 g/mol
Exact Mass521.10
IUPAC Name4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
SMILESCCc1cnc2cc(S(=O)Nc3ccon3)ccc2c1-c1cc(Cl)c(-c2cccc(F)c2)cc1OC
InChIInChI=1S/C27H21ClFN3O3S/c1-3-16-15-30-24-12-19(36(33)32-26-9-10-35-31-26)7-8-20(24)27(16)22-13-23(28)21(14-25(22)34-2)17-5-4-6-18(29)11-17/h4-15H,3H2,1-2H3,(H,31,32)
InChIKeyQOSOIHCZEUMSLG-UHFFFAOYSA-N
XLogP7.05
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide?
The IUPAC name of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide (CID 144758797) is 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide.
What is the SMILES notation for 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide?
The canonical SMILES for 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide is CCc1cnc2cc(S(=O)Nc3ccon3)ccc2c1-c1cc(Cl)c(-c2cccc(F)c2)cc1OC.
What is the InChIKey of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide?
The InChIKey is QOSOIHCZEUMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S/c1-3-16-15-30-24-12-19(36(33)32-26-9-10-35-31-26)7-8-20(24)27(16)22-13-23(28)21(14-25(22)34-2)17-5-4-6-18(29)11-17/h4-15H,3H2,1-2H3,(H,31,32).
What are the key properties of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide?
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide has a molecular weight of 522.00 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide is sourced from PubChem (CID 144758797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).