(4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane

C22H35N3O3S — CID 125461490

IUPAC(4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccc3)CC1)CCO2
InChIInChI=1S/C22H35N3O3S/c1-2-18-29(26,27)25-11-9-22(10-12-25)19-21(8-17-28-22)24-15-13-23(14-16-24)20-6-4-3-5-7-20/h3-7,21H,2,8-19H2,1H3/t21-/m0/s1
InChIKeyQDIAEXBPJFGCSE-NRFANRHFSA-N
MW421.61 g/mol
LogP2.56
Rot. Bonds5

About (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane

(4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 125461490) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID125461490
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name(4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccc3)CC1)CCO2
InChIInChI=1S/C22H35N3O3S/c1-2-18-29(26,27)25-11-9-22(10-12-25)19-21(8-17-28-22)24-15-13-23(14-16-24)20-6-4-3-5-7-20/h3-7,21H,2,8-19H2,1H3/t21-/m0/s1
InChIKeyQDIAEXBPJFGCSE-NRFANRHFSA-N
XLogP2.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane (CID 125461490) is (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane is CCCS(=O)(=O)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccc3)CC1)CCO2.
What is the InChIKey of (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is QDIAEXBPJFGCSE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-2-18-29(26,27)25-11-9-22(10-12-25)19-21(8-17-28-22)24-15-13-23(14-16-24)20-6-4-3-5-7-20/h3-7,21H,2,8-19H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane?
(4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 421.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-phenylpiperazin-1-yl)-9-propylsulfonyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 125461490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).