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

C23H26N4O6S — CID 50830024

IUPACN-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1
InChIInChI=1S/C23H26N4O6S/c1-25-20-10-9-18(34(31,32)24-14-16-5-7-17(33-2)8-6-16)13-19(20)22(29)27(23(25)30)15-21(28)26-11-3-4-12-26/h5-10,13,24H,3-4,11-12,14-15H2,1-2H3
InChIKeyNPDODHUFSWMKQU-UHFFFAOYSA-N
MW486.55 g/mol
LogP0.81
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide (PubChem CID 50830024) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
PubChem CID50830024
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1
InChIInChI=1S/C23H26N4O6S/c1-25-20-10-9-18(34(31,32)24-14-16-5-7-17(33-2)8-6-16)13-19(20)22(29)27(23(25)30)15-21(28)26-11-3-4-12-26/h5-10,13,24H,3-4,11-12,14-15H2,1-2H3
InChIKeyNPDODHUFSWMKQU-UHFFFAOYSA-N
XLogP0.81
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830073
3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974128
N-(4-methoxyphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831969
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974137
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-(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
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
N-butan-2-yl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831994
N-cyclooctyl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 46389273
3-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-1-methyl-2,4-dioxo-N-phenylquinazoline-6-sulfonamide
CID 20974135

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide (CID 50830024) is N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
The InChIKey is NPDODHUFSWMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-25-20-10-9-18(34(31,32)24-14-16-5-7-17(33-2)8-6-16)13-19(20)22(29)27(23(25)30)15-21(28)26-11-3-4-12-26/h5-10,13,24H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide?
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide has a molecular weight of 486.55 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide is sourced from PubChem (CID 50830024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).