N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide

C30H26ClN3O4S — CID 10128921

IUPACN-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide
SMILESCOc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nc3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C30H26ClN3O4S/c1-20(33(2)39(36,37)25-18-12-22(13-19-25)21-8-5-4-6-9-21)29-32-28-26(10-7-11-27(28)31)30(35)34(29)23-14-16-24(38-3)17-15-23/h4-20H,1-3H3
InChIKeyKNJTUGQWLZVHPD-UHFFFAOYSA-N
MW560.08 g/mol
LogP6.10
Rot. Bonds7

About N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide

N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide (PubChem CID 10128921) has the molecular formula C30H26ClN3O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide
PubChem CID10128921
Molecular FormulaC30H26ClN3O4S
Molecular Weight560.08 g/mol
Exact Mass559.13
IUPAC NameN-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide
SMILESCOc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nc3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C30H26ClN3O4S/c1-20(33(2)39(36,37)25-18-12-22(13-19-25)21-8-5-4-6-9-21)29-32-28-26(10-7-11-27(28)31)30(35)34(29)23-14-16-24(38-3)17-15-23/h4-20H,1-3H3
InChIKeyKNJTUGQWLZVHPD-UHFFFAOYSA-N
XLogP6.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide?
The IUPAC name of N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide (CID 10128921) is N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide is COc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nc3c(Cl)cccc3c2=O)cc1.
What is the InChIKey of N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide?
The InChIKey is KNJTUGQWLZVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-20(33(2)39(36,37)25-18-12-22(13-19-25)21-8-5-4-6-9-21)29-32-28-26(10-7-11-27(28)31)30(35)34(29)23-14-16-24(38-3)17-15-23/h4-20H,1-3H3.
What are the key properties of N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide?
N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide has a molecular weight of 560.08 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide is sourced from PubChem (CID 10128921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).