2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile

C22H13ClFN3O3S — CID 59411241

IUPAC2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H13ClFN3O3S/c23-19-6-2-5-17-21(26-13-27-22(17)19)18-12-15(7-8-20(18)24)30-14-3-1-4-16(11-14)31(28,29)10-9-25/h1-8,11-13H,10H2
InChIKeyIOHRGFRUXJQJEJ-UHFFFAOYSA-N
MW453.88 g/mol
LogP5.18
Rot. Bonds5

About 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile

2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile (PubChem CID 59411241) has the molecular formula C22H13ClFN3O3S and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile
PubChem CID59411241
Molecular FormulaC22H13ClFN3O3S
Molecular Weight453.88 g/mol
Exact Mass453.04
IUPAC Name2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H13ClFN3O3S/c23-19-6-2-5-17-21(26-13-27-22(17)19)18-12-15(7-8-20(18)24)30-14-3-1-4-16(11-14)31(28,29)10-9-25/h1-8,11-13H,10H2
InChIKeyIOHRGFRUXJQJEJ-UHFFFAOYSA-N
XLogP5.18
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol
CID 25261002
8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline
CID 25260843
4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine
CID 91294133
8-chloro-4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline
CID 25261487
N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide
CID 46213262
3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 91561797
acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate
CID 159700085
4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
CID 25262111
4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
CID 68878270
3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
CID 25261001
3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
CID 68876391
2-(2,6-dichlorophenyl)sulfonylacetonitrile
CID 610700

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile (CID 59411241) is 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile is N#CCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile?
The InChIKey is IOHRGFRUXJQJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O3S/c23-19-6-2-5-17-21(26-13-27-22(17)19)18-12-15(7-8-20(18)24)30-14-3-1-4-16(11-14)31(28,29)10-9-25/h1-8,11-13H,10H2.
What are the key properties of 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile?
2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile has a molecular weight of 453.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile is sourced from PubChem (CID 59411241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).