(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane

C32H46N2O3S — CID 91930374

IUPAC(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC(CCC3(CCc4ccccc4)COC4(C[C@H](C)C[C@H](C)C4)N3)CC2)cc1
InChIInChI=1S/C32H46N2O3S/c1-25-9-11-30(12-10-25)38(35,36)34-19-15-29(16-20-34)14-18-31(17-13-28-7-5-4-6-8-28)24-37-32(33-31)22-26(2)21-27(3)23-32/h4-12,26-27,29,33H,13-24H2,1-3H3/t26-,27+,31?,32?
InChIKeySUJWKMQBPQAQLH-KPHNHAPKSA-N
MW538.80 g/mol
LogP6.32
Rot. Bonds8

About (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane

(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane (PubChem CID 91930374) has the molecular formula C32H46N2O3S and a molecular weight of 538.80 g/mol. Its IUPAC name is (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane.

Molecular Properties

Compound Name(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane
PubChem CID91930374
Molecular FormulaC32H46N2O3S
Molecular Weight538.80 g/mol
Exact Mass538.32
IUPAC Name(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC(CCC3(CCc4ccccc4)COC4(C[C@H](C)C[C@H](C)C4)N3)CC2)cc1
InChIInChI=1S/C32H46N2O3S/c1-25-9-11-30(12-10-25)38(35,36)34-19-15-29(16-20-34)14-18-31(17-13-28-7-5-4-6-8-28)24-37-32(33-31)22-26(2)21-27(3)23-32/h4-12,26-27,29,33H,13-24H2,1-3H3/t26-,27+,31?,32?
InChIKeySUJWKMQBPQAQLH-KPHNHAPKSA-N
XLogP6.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane 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

1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46087013
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane?
The IUPAC name of (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane (CID 91930374) is (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane.
What is the SMILES notation for (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane?
The canonical SMILES for (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CCC(CCC3(CCc4ccccc4)COC4(C[C@H](C)C[C@H](C)C4)N3)CC2)cc1.
What is the InChIKey of (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane?
The InChIKey is SUJWKMQBPQAQLH-KPHNHAPKSA-N. The full InChI is InChI=1S/C32H46N2O3S/c1-25-9-11-30(12-10-25)38(35,36)34-19-15-29(16-20-34)14-18-31(17-13-28-7-5-4-6-8-28)24-37-32(33-31)22-26(2)21-27(3)23-32/h4-12,26-27,29,33H,13-24H2,1-3H3/t26-,27+,31?,32?.
What are the key properties of (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane?
(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane has a molecular weight of 538.80 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane is sourced from PubChem (CID 91930374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).