1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide

C23H26N4O5S — CID 50830073

IUPAC1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1
InChIInChI=1S/C23H26N4O5S/c1-16-6-5-7-17(12-16)14-24-33(31,32)18-8-9-20-19(13-18)22(29)27(23(30)25(20)2)15-21(28)26-10-3-4-11-26/h5-9,12-13,24H,3-4,10-11,14-15H2,1-2H3
InChIKeyJKYFRNYPOYSLQP-UHFFFAOYSA-N
MW470.55 g/mol
LogP1.11
Rot. Bonds6

About 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide

1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide (PubChem CID 50830073) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
PubChem CID50830073
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1
InChIInChI=1S/C23H26N4O5S/c1-16-6-5-7-17(12-16)14-24-33(31,32)18-8-9-20-19(13-18)22(29)27(23(30)25(20)2)15-21(28)26-10-3-4-11-26/h5-9,12-13,24H,3-4,10-11,14-15H2,1-2H3
InChIKeyJKYFRNYPOYSLQP-UHFFFAOYSA-N
XLogP1.11
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830024
3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974128
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974152
N-(2-ethyl-6-methylphenyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830078
N-(2-methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830049
3-[2-(azepan-1-yl)-2-oxoethyl]-N-butan-2-yl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974127
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974137
1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinazoline-6-sulfonamide
CID 20974117
3-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-1-methyl-2,4-dioxo-N-phenylquinazoline-6-sulfonamide
CID 20974135
N-(2-ethyl-6-methylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831736
N-butan-2-yl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831994
N-(3-chlorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50832017

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
The IUPAC name of 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide (CID 50830073) is 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide.
What is the SMILES notation for 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
The canonical SMILES for 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide is Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1.
What is the InChIKey of 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
The InChIKey is JKYFRNYPOYSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-16-6-5-7-17(12-16)14-24-33(31,32)18-8-9-20-19(13-18)22(29)27(23(30)25(20)2)15-21(28)26-10-3-4-11-26/h5-9,12-13,24H,3-4,10-11,14-15H2,1-2H3.
What are the key properties of 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide has a molecular weight of 470.55 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide is sourced from PubChem (CID 50830073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).