2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C37H29ClF3N3O5S — CID 86643524

IUPAC2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc2Oc2ccc(Cl)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H29ClF3N3O5S/c1-47-26-14-10-24(11-15-26)21-44(22-25-12-16-27(48-2)17-13-25)50(45,46)34-9-4-3-8-33(34)49-28-18-19-32(38)30(20-28)35-29-6-5-7-31(37(39,40)41)36(29)43-23-42-35/h3-20,23H,21-22H2,1-2H3
InChIKeyMVHVHQIICBBBQM-UHFFFAOYSA-N
MW720.17 g/mol
LogP9.17
Rot. Bonds11

About 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 86643524) has the molecular formula C37H29ClF3N3O5S and a molecular weight of 720.17 g/mol. Its IUPAC name is 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID86643524
Molecular FormulaC37H29ClF3N3O5S
Molecular Weight720.17 g/mol
Exact Mass719.15
IUPAC Name2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc2Oc2ccc(Cl)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H29ClF3N3O5S/c1-47-26-14-10-24(11-15-26)21-44(22-25-12-16-27(48-2)17-13-25)50(45,46)34-9-4-3-8-33(34)49-28-18-19-32(38)30(20-28)35-29-6-5-7-31(37(39,40)41)36(29)43-23-42-35/h3-20,23H,21-22H2,1-2H3
InChIKeyMVHVHQIICBBBQM-UHFFFAOYSA-N
XLogP9.17
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.17
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 86643524) is 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc2Oc2ccc(Cl)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is MVHVHQIICBBBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClF3N3O5S/c1-47-26-14-10-24(11-15-26)21-44(22-25-12-16-27(48-2)17-13-25)50(45,46)34-9-4-3-8-33(34)49-28-18-19-32(38)30(20-28)35-29-6-5-7-31(37(39,40)41)36(29)43-23-42-35/h3-20,23H,21-22H2,1-2H3.
What are the key properties of 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 720.17 g/mol, XLogP of 9.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 86643524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).