2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide

C27H33N3O6S — CID 15989486

IUPAC2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H33N3O6S/c1-2-36-21-15-13-20(14-16-21)28-25(31)19-30-24-12-7-6-11-23(24)26(32)29(27(30)33)17-8-18-37(34,35)22-9-4-3-5-10-22/h6-7,11-16,22H,2-5,8-10,17-19H2,1H3,(H,28,31)
InChIKeyAVURRDLMLNZING-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.34
Rot. Bonds10

About 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide

2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 15989486) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID15989486
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H33N3O6S/c1-2-36-21-15-13-20(14-16-21)28-25(31)19-30-24-12-7-6-11-23(24)26(32)29(27(30)33)17-8-18-37(34,35)22-9-4-3-5-10-22/h6-7,11-16,22H,2-5,8-10,17-19H2,1H3,(H,28,31)
InChIKeyAVURRDLMLNZING-UHFFFAOYSA-N
XLogP3.34
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 15989486) is 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is AVURRDLMLNZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-2-36-21-15-13-20(14-16-21)28-25(31)19-30-24-12-7-6-11-23(24)26(32)29(27(30)33)17-8-18-37(34,35)22-9-4-3-5-10-22/h6-7,11-16,22H,2-5,8-10,17-19H2,1H3,(H,28,31).
What are the key properties of 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 527.64 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 15989486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).