6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline

C20H13ClF2N3O3S- — CID 90080340

IUPAC6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
SMILESN#Cc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)[O-])c3Cl)cc2c1
InChIInChI=1S/C20H14ClF2N3O3S/c21-18-12(2-1-5-26-30(28)29)8-15(22)19(23)17(18)20(27)13-3-4-16-14(7-13)6-11(9-24)10-25-16/h3-4,6-8,10,26H,1-2,5H2,(H,28,29)/p-1
InChIKeyLNOYELYYAMZMLN-UHFFFAOYSA-M
MW448.86 g/mol
LogP3.59
Rot. Bonds7

About 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline

6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline (PubChem CID 90080340) has the molecular formula C20H13ClF2N3O3S- and a molecular weight of 448.86 g/mol. Its IUPAC name is 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline.

Molecular Properties

Compound Name6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
PubChem CID90080340
Molecular FormulaC20H13ClF2N3O3S-
Molecular Weight448.86 g/mol
Exact Mass448.03
IUPAC Name6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline
SMILESN#Cc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)[O-])c3Cl)cc2c1
InChIInChI=1S/C20H14ClF2N3O3S/c21-18-12(2-1-5-26-30(28)29)8-15(22)19(23)17(18)20(27)13-3-4-16-14(7-13)6-11(9-24)10-25-16/h3-4,6-8,10,26H,1-2,5H2,(H,28,29)/p-1
InChIKeyLNOYELYYAMZMLN-UHFFFAOYSA-M
XLogP3.59
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline?
The IUPAC name of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline (CID 90080340) is 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline.
What is the SMILES notation for 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline?
The canonical SMILES for 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline is N#Cc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)[O-])c3Cl)cc2c1.
What is the InChIKey of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline?
The InChIKey is LNOYELYYAMZMLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClF2N3O3S/c21-18-12(2-1-5-26-30(28)29)8-15(22)19(23)17(18)20(27)13-3-4-16-14(7-13)6-11(9-24)10-25-16/h3-4,6-8,10,26H,1-2,5H2,(H,28,29)/p-1.
What are the key properties of 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline?
6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline has a molecular weight of 448.86 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5,6-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-cyanoquinoline is sourced from PubChem (CID 90080340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).