3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

C29H23Cl2N3O4S — CID 67424687

IUPAC3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3ccc(Cl)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1
InChIInChI=1S/C29H23Cl2N3O4S/c1-34(17-19-9-11-20(37-2)12-10-19)39(35,36)23-6-3-5-21(15-23)38-22-13-14-26(30)25(16-22)28-24-7-4-8-27(31)29(24)33-18-32-28/h3-16,18H,17H2,1-2H3
InChIKeyJFCOVOKIXVRTKI-UHFFFAOYSA-N
MW580.49 g/mol
LogP7.23
Rot. Bonds8

About 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 67424687) has the molecular formula C29H23Cl2N3O4S and a molecular weight of 580.49 g/mol. Its IUPAC name is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID67424687
Molecular FormulaC29H23Cl2N3O4S
Molecular Weight580.49 g/mol
Exact Mass579.08
IUPAC Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3ccc(Cl)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1
InChIInChI=1S/C29H23Cl2N3O4S/c1-34(17-19-9-11-20(37-2)12-10-19)39(35,36)23-6-3-5-21(15-23)38-22-13-14-26(30)25(16-22)28-24-7-4-8-27(31)29(24)33-18-32-28/h3-16,18H,17H2,1-2H3
InChIKeyJFCOVOKIXVRTKI-UHFFFAOYSA-N
XLogP7.23
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide (CID 67424687) is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3ccc(Cl)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1.
What is the InChIKey of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is JFCOVOKIXVRTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O4S/c1-34(17-19-9-11-20(37-2)12-10-19)39(35,36)23-6-3-5-21(15-23)38-22-13-14-26(30)25(16-22)28-24-7-4-8-27(31)29(24)33-18-32-28/h3-16,18H,17H2,1-2H3.
What are the key properties of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 580.49 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67424687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).