[4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone

C21H31N3O4S — CID 134787737

IUPAC[4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccccc2)CCO3)CC1
InChIInChI=1S/C21H31N3O4S/c1-22-11-7-18(8-12-22)20(25)23-13-9-21(10-14-23)17-24(15-16-28-21)29(26,27)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3
InChIKeyJQQMGCXAMPJNBD-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.41
Rot. Bonds3

About [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone

[4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 134787737) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID134787737
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name[4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccccc2)CCO3)CC1
InChIInChI=1S/C21H31N3O4S/c1-22-11-7-18(8-12-22)20(25)23-13-9-21(10-14-23)17-24(15-16-28-21)29(26,27)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3
InChIKeyJQQMGCXAMPJNBD-UHFFFAOYSA-N
XLogP1.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone (CID 134787737) is [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccccc2)CCO3)CC1.
What is the InChIKey of [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is JQQMGCXAMPJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-22-11-7-18(8-12-22)20(25)23-13-9-21(10-14-23)17-24(15-16-28-21)29(26,27)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3.
What are the key properties of [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone?
[4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 421.56 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 134787737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).