1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C21H16N4O5S — CID 86343954

IUPAC1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1ccc(CC#N)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C21H16N4O5S/c1-29-19-6-2-14(8-10-22)12-18(19)25-17-5-4-16(13-15(17)3-7-21(25)26)31(27,28)24-20-9-11-30-23-20/h2-7,9,11-13H,8H2,1H3,(H,23,24)
InChIKeyQERFAAOKAXWXIH-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.85
Rot. Bonds6

About 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 86343954) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
PubChem CID86343954
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1ccc(CC#N)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C21H16N4O5S/c1-29-19-6-2-14(8-10-22)12-18(19)25-17-5-4-16(13-15(17)3-7-21(25)26)31(27,28)24-20-9-11-30-23-20/h2-7,9,11-13H,8H2,1H3,(H,23,24)
InChIKeyQERFAAOKAXWXIH-UHFFFAOYSA-N
XLogP2.85
TPSA127.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-fluoro-2-methoxy-4-(2,2,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 157198313
1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497804
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
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-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497881
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
1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid
CID 160828642
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 163731656
1-[5-(2-cyclopentylethynyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
CID 144758986
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(5-chloro-3-pyridinyl)boronic acid;bis(1-[4-(5-chloro-3-pyridinyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);phosphane
CID 159500030
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 118864927

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 86343954) is 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1ccc(CC#N)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.
What is the InChIKey of 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The InChIKey is QERFAAOKAXWXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-29-19-6-2-14(8-10-22)12-18(19)25-17-5-4-16(13-15(17)3-7-21(25)26)31(27,28)24-20-9-11-30-23-20/h2-7,9,11-13H,8H2,1H3,(H,23,24).
What are the key properties of 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 436.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyanomethyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 86343954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).