4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine

C25H23ClFN3O3S — CID 91294133

IUPAC4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine
SMILESCC(CCCN)S(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C25H23ClFN3O3S/c1-16(5-4-12-28)34(31,32)19-7-2-6-17(13-19)33-18-10-11-23(27)21(14-18)24-20-8-3-9-22(26)25(20)30-15-29-24/h2-3,6-11,13-16H,4-5,12,28H2,1H3
InChIKeyWPHNYPMTSPFZGW-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.78
Rot. Bonds8

About 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine

4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine (PubChem CID 91294133) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine.

Molecular Properties

Compound Name4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine
PubChem CID91294133
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC Name4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine
SMILESCC(CCCN)S(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C25H23ClFN3O3S/c1-16(5-4-12-28)34(31,32)19-7-2-6-17(13-19)33-18-10-11-23(27)21(14-18)24-20-8-3-9-22(26)25(20)30-15-29-24/h2-3,6-11,13-16H,4-5,12,28H2,1H3
InChIKeyWPHNYPMTSPFZGW-UHFFFAOYSA-N
XLogP5.78
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.78
H-Bond Donors ≤ 51
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
2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile
CID 59411241
8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline
CID 25260843
8-chloro-4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline
CID 25261487
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
N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide
CID 46213262
4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
CID 68878270
4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
CID 25262111
3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine
CID 91282827
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine?
The IUPAC name of 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine (CID 91294133) is 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine.
What is the SMILES notation for 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine?
The canonical SMILES for 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine is CC(CCCN)S(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine?
The InChIKey is WPHNYPMTSPFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c1-16(5-4-12-28)34(31,32)19-7-2-6-17(13-19)33-18-10-11-23(27)21(14-18)24-20-8-3-9-22(26)25(20)30-15-29-24/h2-3,6-11,13-16H,4-5,12,28H2,1H3.
What are the key properties of 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine?
4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine has a molecular weight of 500.00 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine is sourced from PubChem (CID 91294133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).