4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C23H26N2O4S — CID 123522765

IUPAC4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1C(S(=O)(=O)c2ccc(-c3ccccc3)cc2)OC2(CCNCC2)CN1C1CC1
InChIInChI=1S/C23H26N2O4S/c26-21-22(29-23(12-14-24-15-13-23)16-25(21)19-8-9-19)30(27,28)20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,10-11,19,22,24H,8-9,12-16H2
InChIKeyGWMHNSOAIIEPRK-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.60
Rot. Bonds4

About 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 123522765) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID123522765
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1C(S(=O)(=O)c2ccc(-c3ccccc3)cc2)OC2(CCNCC2)CN1C1CC1
InChIInChI=1S/C23H26N2O4S/c26-21-22(29-23(12-14-24-15-13-23)16-25(21)19-8-9-19)30(27,28)20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,10-11,19,22,24H,8-9,12-16H2
InChIKeyGWMHNSOAIIEPRK-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 123522765) is 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1C(S(=O)(=O)c2ccc(-c3ccccc3)cc2)OC2(CCNCC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GWMHNSOAIIEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c26-21-22(29-23(12-14-24-15-13-23)16-25(21)19-8-9-19)30(27,28)20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,10-11,19,22,24H,8-9,12-16H2.
What are the key properties of 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 426.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 123522765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).