3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline

C25H18ClF2N2O3S- — CID 90080350

IUPAC3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
SMILESO=C(c1ccc2ncc(-c3ccc(Cl)cc3)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C25H19ClF2N2O3S/c26-20-6-3-15(4-7-20)19-11-18-10-17(5-8-23(18)29-14-19)25(31)22-13-21(27)12-16(24(22)28)2-1-9-30-34(32)33/h3-8,10-14,30H,1-2,9H2,(H,32,33)/p-1
InChIKeyMBGBEQXFMCAMHD-UHFFFAOYSA-M
MW499.95 g/mol
LogP5.38
Rot. Bonds8

About 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline

3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline (PubChem CID 90080350) has the molecular formula C25H18ClF2N2O3S- and a molecular weight of 499.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
PubChem CID90080350
Molecular FormulaC25H18ClF2N2O3S-
Molecular Weight499.95 g/mol
Exact Mass499.07
IUPAC Name3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
SMILESO=C(c1ccc2ncc(-c3ccc(Cl)cc3)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C25H19ClF2N2O3S/c26-20-6-3-15(4-7-20)19-11-18-10-17(5-8-23(18)29-14-19)25(31)22-13-21(27)12-16(24(22)28)2-1-9-30-34(32)33/h3-8,10-14,30H,1-2,9H2,(H,32,33)/p-1
InChIKeyMBGBEQXFMCAMHD-UHFFFAOYSA-M
XLogP5.38
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
The IUPAC name of 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline (CID 90080350) is 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
The canonical SMILES for 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline is O=C(c1ccc2ncc(-c3ccc(Cl)cc3)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F.
What is the InChIKey of 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
The InChIKey is MBGBEQXFMCAMHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19ClF2N2O3S/c26-20-6-3-15(4-7-20)19-11-18-10-17(5-8-23(18)29-14-19)25(31)22-13-21(27)12-16(24(22)28)2-1-9-30-34(32)33/h3-8,10-14,30H,1-2,9H2,(H,32,33)/p-1.
What are the key properties of 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline?
3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline has a molecular weight of 499.95 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline is sourced from PubChem (CID 90080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).