N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide

C25H25N3O4S — CID 90707230

IUPACN-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1
InChIInChI=1S/C25H25N3O4S/c1-17-11-12-23(18(2)13-17)28-24(27-22-10-5-4-9-21(22)25(28)29)15-26-33(30,31)20-8-6-7-19(14-20)16-32-3/h4-14,26H,15-16H2,1-3H3
InChIKeySRKLJQMFQWBSJG-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.63
Rot. Bonds7

About N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide

N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide (PubChem CID 90707230) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide
PubChem CID90707230
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1
InChIInChI=1S/C25H25N3O4S/c1-17-11-12-23(18(2)13-17)28-24(27-22-10-5-4-9-21(22)25(28)29)15-26-33(30,31)20-8-6-7-19(14-20)16-32-3/h4-14,26H,15-16H2,1-3H3
InChIKeySRKLJQMFQWBSJG-UHFFFAOYSA-N
XLogP3.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide (CID 90707230) is N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide is COCc1cccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1.
What is the InChIKey of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide?
The InChIKey is SRKLJQMFQWBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17-11-12-23(18(2)13-17)28-24(27-22-10-5-4-9-21(22)25(28)29)15-26-33(30,31)20-8-6-7-19(14-20)16-32-3/h4-14,26H,15-16H2,1-3H3.
What are the key properties of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide?
N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 90707230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).