2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide

C21H17ClFN3O3S — CID 90088378

IUPAC2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccnc(Cl)c1
InChIInChI=1S/C21H17ClFN3O3S/c22-20-12-15(9-10-24-20)21(27)25-17-6-3-14-2-1-11-26(19(14)13-17)30(28,29)18-7-4-16(23)5-8-18/h3-10,12-13H,1-2,11H2,(H,25,27)
InChIKeyURFXXJDJBPXUPW-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.27
Rot. Bonds4

About 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide

2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide (PubChem CID 90088378) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide
PubChem CID90088378
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC Name2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccnc(Cl)c1
InChIInChI=1S/C21H17ClFN3O3S/c22-20-12-15(9-10-24-20)21(27)25-17-6-3-14-2-1-11-26(19(14)13-17)30(28,29)18-7-4-16(23)5-8-18/h3-10,12-13H,1-2,11H2,(H,25,27)
InChIKeyURFXXJDJBPXUPW-UHFFFAOYSA-N
XLogP4.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-6-methylpyridine-4-carboxamide
CID 90088454
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1H-pyrrole-2-carboxamide
CID 90088376
5-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-methoxybenzamide
CID 27443748
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 27549201
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3-(trifluoromethyl)benzamide
CID 27545964
2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69281993
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565135
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide (CID 90088378) is 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide?
The InChIKey is URFXXJDJBPXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c22-20-12-15(9-10-24-20)21(27)25-17-6-3-14-2-1-11-26(19(14)13-17)30(28,29)18-7-4-16(23)5-8-18/h3-10,12-13H,1-2,11H2,(H,25,27).
What are the key properties of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide?
2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90088378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).