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

C21H30N4O5S — CID 20974128

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(CC(=O)N2CCCCCC2)c(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C21H30N4O5S/c1-21(2,3)22-31(29,30)15-9-10-17-16(13-15)19(27)25(20(28)23(17)4)14-18(26)24-11-7-5-6-8-12-24/h9-10,13,22H,5-8,11-12,14H2,1-4H3
InChIKeyWOEPTCCXCYZKSH-UHFFFAOYSA-N
MW450.56 g/mol
LogP1.18
Rot. Bonds4

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

3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 20974128) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID20974128
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(CC(=O)N2CCCCCC2)c(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C21H30N4O5S/c1-21(2,3)22-31(29,30)15-9-10-17-16(13-15)19(27)25(20(28)23(17)4)14-18(26)24-11-7-5-6-8-12-24/h9-10,13,22H,5-8,11-12,14H2,1-4H3
InChIKeyWOEPTCCXCYZKSH-UHFFFAOYSA-N
XLogP1.18
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974152
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830024
1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830073
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
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
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
1-methyl-N-(1-methylcyclopropyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398085

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide (CID 20974128) is 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide is Cn1c(=O)n(CC(=O)N2CCCCCC2)c(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc21.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is WOEPTCCXCYZKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-21(2,3)22-31(29,30)15-9-10-17-16(13-15)19(27)25(20(28)23(17)4)14-18(26)24-11-7-5-6-8-12-24/h9-10,13,22H,5-8,11-12,14H2,1-4H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide?
3-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 450.56 g/mol, XLogP of 1.18, 4 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-tert-butyl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 20974128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).