(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane

C23H37N3O3S — CID 125462282

IUPAC(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)CN1CCN([C@@H]2CCOC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)CC1
InChIInChI=1S/C23H37N3O3S/c1-20(2)19-24-13-15-25(16-14-24)21-8-17-29-23(18-21)9-11-26(12-10-23)30(27,28)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3/t21-/m1/s1
InChIKeyKTGDRHRRYYRDOF-OAQYLSRUSA-N
MW435.63 g/mol
LogP2.66
Rot. Bonds5

About (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane

(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 125462282) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID125462282
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)CN1CCN([C@@H]2CCOC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)CC1
InChIInChI=1S/C23H37N3O3S/c1-20(2)19-24-13-15-25(16-14-24)21-8-17-29-23(18-21)9-11-26(12-10-23)30(27,28)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3/t21-/m1/s1
InChIKeyKTGDRHRRYYRDOF-OAQYLSRUSA-N
XLogP2.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane (CID 125462282) is (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane is CC(C)CN1CCN([C@@H]2CCOC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)CC1.
What is the InChIKey of (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is KTGDRHRRYYRDOF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-20(2)19-24-13-15-25(16-14-24)21-8-17-29-23(18-21)9-11-26(12-10-23)30(27,28)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3/t21-/m1/s1.
What are the key properties of (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 435.63 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 125462282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).