2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

C22H20ClN3O3S — CID 154111846

IUPAC2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILESCc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1Cc1ccccc1
InChIInChI=1S/C22H20ClN3O3S/c1-14-7-5-6-10-19(14)26-21(11-15-8-3-2-4-9-15)25-18-13-17(23)20(30(24,28)29)12-16(18)22(26)27/h2-10,12-13,21,25H,11H2,1H3,(H2,24,28,29)
InChIKeyYNJXJWNIKLJHQS-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.94
Rot. Bonds4

About 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide (PubChem CID 154111846) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
PubChem CID154111846
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILESCc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1Cc1ccccc1
InChIInChI=1S/C22H20ClN3O3S/c1-14-7-5-6-10-19(14)26-21(11-15-8-3-2-4-9-15)25-18-13-17(23)20(30(24,28)29)12-16(18)22(26)27/h2-10,12-13,21,25H,11H2,1H3,(H2,24,28,29)
InChIKeyYNJXJWNIKLJHQS-UHFFFAOYSA-N
XLogP3.94
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The IUPAC name of 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide (CID 154111846) is 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide.
What is the SMILES notation for 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The canonical SMILES for 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide is Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The InChIKey is YNJXJWNIKLJHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-14-7-5-6-10-19(14)26-21(11-15-8-3-2-4-9-15)25-18-13-17(23)20(30(24,28)29)12-16(18)22(26)27/h2-10,12-13,21,25H,11H2,1H3,(H2,24,28,29).
What are the key properties of 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide has a molecular weight of 441.94 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-chloro-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide is sourced from PubChem (CID 154111846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).