3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide

C25H30N4O5S — CID 20974152

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c(C)c1
InChIInChI=1S/C25H30N4O5S/c1-17-8-10-21(18(2)14-17)26-35(33,34)19-9-11-22-20(15-19)24(31)29(25(32)27(22)3)16-23(30)28-12-6-4-5-7-13-28/h8-11,14-15,26H,4-7,12-13,16H2,1-3H3
InChIKeyAVKRBBRXABBHIC-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.52
Rot. Bonds5

About 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide

3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 20974152) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID20974152
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c(C)c1
InChIInChI=1S/C25H30N4O5S/c1-17-8-10-21(18(2)14-17)26-35(33,34)19-9-11-22-20(15-19)24(31)29(25(32)27(22)3)16-23(30)28-12-6-4-5-7-13-28/h8-11,14-15,26H,4-7,12-13,16H2,1-3H3
InChIKeyAVKRBBRXABBHIC-UHFFFAOYSA-N
XLogP2.52
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide with MolForge

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Related Compounds

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-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974128
N-(4-fluoro-2-methylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831872
3-[2-(azepan-1-yl)-2-oxoethyl]-N-butan-2-yl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974127
N-(2-ethyl-6-methylphenyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830078
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974137
1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830073
N-(2-fluorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831755
N-(2-ethylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831734
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830024
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 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide (CID 20974152) is 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c(C)c1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is AVKRBBRXABBHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17-8-10-21(18(2)14-17)26-35(33,34)19-9-11-22-20(15-19)24(31)29(25(32)27(22)3)16-23(30)28-12-6-4-5-7-13-28/h8-11,14-15,26H,4-7,12-13,16H2,1-3H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 498.61 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 20974152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).