1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide

C27H24FN3O4S — CID 158364481

IUPAC1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide
SMILESC=C1C=Cc2cc(S(=O)(=O)Nc3ccon3)ccc2N1c1cc(F)c(C#CC2CCCC2)cc1OC
InChIInChI=1S/C27H24FN3O4S/c1-18-7-9-21-15-22(36(32,33)30-27-13-14-35-29-27)11-12-24(21)31(18)25-17-23(28)20(16-26(25)34-2)10-8-19-5-3-4-6-19/h7,9,11-17,19H,1,3-6H2,2H3,(H,29,30)
InChIKeyGTVZTCZWOXAMMK-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.84
Rot. Bonds5

About 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide

1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide (PubChem CID 158364481) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide
PubChem CID158364481
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide
SMILESC=C1C=Cc2cc(S(=O)(=O)Nc3ccon3)ccc2N1c1cc(F)c(C#CC2CCCC2)cc1OC
InChIInChI=1S/C27H24FN3O4S/c1-18-7-9-21-15-22(36(32,33)30-27-13-14-35-29-27)11-12-24(21)31(18)25-17-23(28)20(16-26(25)34-2)10-8-19-5-3-4-6-19/h7,9,11-17,19H,1,3-6H2,2H3,(H,29,30)
InChIKeyGTVZTCZWOXAMMK-UHFFFAOYSA-N
XLogP5.84
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide
CID 158884466
1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129251464
1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497840
1-[5-fluoro-2-methoxy-4-(2,2,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 157198313
7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497812
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 163704618
4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903611
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
7-fluoro-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)cyclobutyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 163946873
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
CID 139531048

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?
The IUPAC name of 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide (CID 158364481) is 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide is C=C1C=Cc2cc(S(=O)(=O)Nc3ccon3)ccc2N1c1cc(F)c(C#CC2CCCC2)cc1OC.
What is the InChIKey of 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?
The InChIKey is GTVZTCZWOXAMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-18-7-9-21-15-22(36(32,33)30-27-13-14-35-29-27)11-12-24(21)31(18)25-17-23(28)20(16-26(25)34-2)10-8-19-5-3-4-6-19/h7,9,11-17,19H,1,3-6H2,2H3,(H,29,30).
What are the key properties of 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?
1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide has a molecular weight of 505.57 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide is sourced from PubChem (CID 158364481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).