8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C27H35N3O4S — CID 134534877

IUPAC8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccccc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-22-7-9-23(10-8-22)29-19-17-28(18-20-29)14-11-24-21-27(26(31)34-24)12-15-30(16-13-27)35(32,33)25-5-3-2-4-6-25/h2-10,24H,11-21H2,1H3
InChIKeySVLHYKSKWDHJTK-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.29
Rot. Bonds6

About 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534877) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534877
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccccc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-22-7-9-23(10-8-22)29-19-17-28(18-20-29)14-11-24-21-27(26(31)34-24)12-15-30(16-13-27)35(32,33)25-5-3-2-4-6-25/h2-10,24H,11-21H2,1H3
InChIKeySVLHYKSKWDHJTK-UHFFFAOYSA-N
XLogP3.29
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534877) is 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccccc5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is SVLHYKSKWDHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-22-7-9-23(10-8-22)29-19-17-28(18-20-29)14-11-24-21-27(26(31)34-24)12-15-30(16-13-27)35(32,33)25-5-3-2-4-6-25/h2-10,24H,11-21H2,1H3.
What are the key properties of 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 497.66 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134534877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).