1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide

C21H28N4O6S — CID 92896391

IUPAC1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
SMILESCn1c(=O)n(CCC(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)ccc21
InChIInChI=1S/C21H28N4O6S/c1-23-18-7-6-16(32(29,30)22-14-15-5-4-12-31-15)13-17(18)20(27)25(21(23)28)11-8-19(26)24-9-2-3-10-24/h6-7,13,15,22H,2-5,8-12,14H2,1H3/t15-/m0/s1
InChIKeyCXXAUZWDENSLPN-HNNXBMFYSA-N
MW464.54 g/mol
LogP0.17
Rot. Bonds7

About 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide

1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide (PubChem CID 92896391) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
PubChem CID92896391
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
SMILESCn1c(=O)n(CCC(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)ccc21
InChIInChI=1S/C21H28N4O6S/c1-23-18-7-6-16(32(29,30)22-14-15-5-4-12-31-15)13-17(18)20(27)25(21(23)28)11-8-19(26)24-9-2-3-10-24/h6-7,13,15,22H,2-5,8-12,14H2,1H3/t15-/m0/s1
InChIKeyCXXAUZWDENSLPN-HNNXBMFYSA-N
XLogP0.17
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclooctyl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 46389273
N-butan-2-yl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831994
N-(4-chlorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50832042
N-(2-ethylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831734
N-(2-fluorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831755
N-(4-fluoro-2-methylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831872
N-(2-ethyl-6-methylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831736
1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione
CID 50831845
N-(4-methoxyphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831969
N-(3-chlorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50832017
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-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974128

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide?
The IUPAC name of 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide (CID 92896391) is 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide.
What is the SMILES notation for 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide?
The canonical SMILES for 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide is Cn1c(=O)n(CCC(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)ccc21.
What is the InChIKey of 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide?
The InChIKey is CXXAUZWDENSLPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-23-18-7-6-16(32(29,30)22-14-15-5-4-12-31-15)13-17(18)20(27)25(21(23)28)11-8-19(26)24-9-2-3-10-24/h6-7,13,15,22H,2-5,8-12,14H2,1H3/t15-/m0/s1.
What are the key properties of 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide?
1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide has a molecular weight of 464.54 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide is sourced from PubChem (CID 92896391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).