(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C21H30ClN3O4S — CID 151218095

IUPAC(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(Cl)cc3)CC1)OC2=O
InChIInChI=1S/C21H30ClN3O4S/c1-30(27,28)25-10-7-21(8-11-25)16-19(29-20(21)26)6-9-23-12-14-24(15-13-23)18-4-2-17(22)3-5-18/h2-5,19H,6-16H2,1H3/t19-/m0/s1
InChIKeyNLRPHTYPVQBVTM-IBGZPJMESA-N
MW456.01 g/mol
LogP2.21
Rot. Bonds5

About (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 151218095) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID151218095
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(Cl)cc3)CC1)OC2=O
InChIInChI=1S/C21H30ClN3O4S/c1-30(27,28)25-10-7-21(8-11-25)16-19(29-20(21)26)6-9-23-12-14-24(15-13-23)18-4-2-17(22)3-5-18/h2-5,19H,6-16H2,1H3/t19-/m0/s1
InChIKeyNLRPHTYPVQBVTM-IBGZPJMESA-N
XLogP2.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285786
3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535012
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523927
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151156953
(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285773
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151746374
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 155346956

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 151218095) is (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is CS(=O)(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(Cl)cc3)CC1)OC2=O.
What is the InChIKey of (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is NLRPHTYPVQBVTM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c1-30(27,28)25-10-7-21(8-11-25)16-19(29-20(21)26)6-9-23-12-14-24(15-13-23)18-4-2-17(22)3-5-18/h2-5,19H,6-16H2,1H3/t19-/m0/s1.
What are the key properties of (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 456.01 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 151218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).