3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide

C29H23ClFN3O4S — CID 91561797

IUPAC3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CC(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C29H23ClFN3O4S/c1-37-20-10-8-18(9-11-20)14-27(19-4-2-5-22(15-19)39(32,35)36)38-21-12-13-26(31)24(16-21)28-23-6-3-7-25(30)29(23)34-17-33-28/h2-13,15-17,27H,14H2,1H3,(H2,32,35,36)
InChIKeyDJTOMHSXRRWSSQ-UHFFFAOYSA-N
MW564.04 g/mol
LogP6.11
Rot. Bonds8

About 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide

3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 91561797) has the molecular formula C29H23ClFN3O4S and a molecular weight of 564.04 g/mol. Its IUPAC name is 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide
PubChem CID91561797
Molecular FormulaC29H23ClFN3O4S
Molecular Weight564.04 g/mol
Exact Mass563.11
IUPAC Name3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CC(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C29H23ClFN3O4S/c1-37-20-10-8-18(9-11-20)14-27(19-4-2-5-22(15-19)39(32,35)36)38-21-12-13-26(31)24(16-21)28-23-6-3-7-25(30)29(23)34-17-33-28/h2-13,15-17,27H,14H2,1H3,(H2,32,35,36)
InChIKeyDJTOMHSXRRWSSQ-UHFFFAOYSA-N
XLogP6.11
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide (CID 91561797) is 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CC(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is DJTOMHSXRRWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O4S/c1-37-20-10-8-18(9-11-20)14-27(19-4-2-5-22(15-19)39(32,35)36)38-21-12-13-26(31)24(16-21)28-23-6-3-7-25(30)29(23)34-17-33-28/h2-13,15-17,27H,14H2,1H3,(H2,32,35,36).
What are the key properties of 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 564.04 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 91561797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).