(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

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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).