3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide

C29H23ClFN3O4S — CID 91196980

IUPAC3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(Oc3ccc(F)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1
InChIInChI=1S/C29H23ClFN3O4S/c1-37-20-10-8-19(9-11-20)14-15-34-39(35,36)23-5-2-4-21(16-23)38-22-12-13-27(31)25(17-22)28-24-6-3-7-26(30)29(24)33-18-32-28/h2-13,16-18,34H,14-15H2,1H3
InChIKeyDTRLRTMRAYHUTK-UHFFFAOYSA-N
MW564.04 g/mol
LogP6.41
Rot. Bonds9

About 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide

3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 91196980) has the molecular formula C29H23ClFN3O4S and a molecular weight of 564.04 g/mol. Its IUPAC name is 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
PubChem CID91196980
Molecular FormulaC29H23ClFN3O4S
Molecular Weight564.04 g/mol
Exact Mass563.11
IUPAC Name3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(Oc3ccc(F)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1
InChIInChI=1S/C29H23ClFN3O4S/c1-37-20-10-8-19(9-11-20)14-15-34-39(35,36)23-5-2-4-21(16-23)38-22-12-13-27(31)25(17-22)28-24-6-3-7-26(30)29(24)33-18-32-28/h2-13,16-18,34H,14-15H2,1H3
InChIKeyDTRLRTMRAYHUTK-UHFFFAOYSA-N
XLogP6.41
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide (CID 91196980) is 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cccc(Oc3ccc(F)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1.
What is the InChIKey of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is DTRLRTMRAYHUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O4S/c1-37-20-10-8-19(9-11-20)14-15-34-39(35,36)23-5-2-4-21(16-23)38-22-12-13-27(31)25(17-22)28-24-6-3-7-26(30)29(24)33-18-32-28/h2-13,16-18,34H,14-15H2,1H3.
What are the key properties of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 564.04 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 91196980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).