3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C36H29Cl2N3O5S — CID 67411696

IUPAC3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(Oc3ccc(Cl)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1
InChIInChI=1S/C36H29Cl2N3O5S/c1-44-26-13-9-24(10-14-26)21-41(22-25-11-15-27(45-2)16-12-25)47(42,43)30-6-3-5-28(19-30)46-29-17-18-33(37)32(20-29)35-31-7-4-8-34(38)36(31)40-23-39-35/h3-20,23H,21-22H2,1-2H3
InChIKeyROBZTXPMGBSLBE-UHFFFAOYSA-N
MW686.62 g/mol
LogP8.80
Rot. Bonds11

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

3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 67411696) has the molecular formula C36H29Cl2N3O5S and a molecular weight of 686.62 g/mol. Its IUPAC name is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID67411696
Molecular FormulaC36H29Cl2N3O5S
Molecular Weight686.62 g/mol
Exact Mass685.12
IUPAC Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(Oc3ccc(Cl)c(-c4ncnc5c(Cl)cccc45)c3)c2)cc1
InChIInChI=1S/C36H29Cl2N3O5S/c1-44-26-13-9-24(10-14-26)21-41(22-25-11-15-27(45-2)16-12-25)47(42,43)30-6-3-5-28(19-30)46-29-17-18-33(37)32(20-29)35-31-7-4-8-34(38)36(31)40-23-39-35/h3-20,23H,21-22H2,1-2H3
InChIKeyROBZTXPMGBSLBE-UHFFFAOYSA-N
XLogP8.80
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.62
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 67411696) is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)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,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is ROBZTXPMGBSLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2N3O5S/c1-44-26-13-9-24(10-14-26)21-41(22-25-11-15-27(45-2)16-12-25)47(42,43)30-6-3-5-28(19-30)46-29-17-18-33(37)32(20-29)35-31-7-4-8-34(38)36(31)40-23-39-35/h3-20,23H,21-22H2,1-2H3.
What are the key properties of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 686.62 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 67411696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).