(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]

C20H30N2O2S — CID 97400815

IUPAC(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
SMILESCCS(=O)(=O)N1CCC2(CC[C@H](N3CCCC3)c3ccccc32)CC1
InChIInChI=1S/C20H30N2O2S/c1-2-25(23,24)22-15-11-20(12-16-22)10-9-19(21-13-5-6-14-21)17-7-3-4-8-18(17)20/h3-4,7-8,19H,2,5-6,9-16H2,1H3/t19-/m0/s1
InChIKeyFJWSDEPMIFJJEK-IBGZPJMESA-N
MW362.54 g/mol
LogP3.30
Rot. Bonds3

About (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]

(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine] (PubChem CID 97400815) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine].

Molecular Properties

Compound Name(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
PubChem CID97400815
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
SMILESCCS(=O)(=O)N1CCC2(CC[C@H](N3CCCC3)c3ccccc32)CC1
InChIInChI=1S/C20H30N2O2S/c1-2-25(23,24)22-15-11-20(12-16-22)10-9-19(21-13-5-6-14-21)17-7-3-4-8-18(17)20/h3-4,7-8,19H,2,5-6,9-16H2,1H3/t19-/m0/s1
InChIKeyFJWSDEPMIFJJEK-IBGZPJMESA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,3,4,6,7,11bbeta-Hexahydro-2H-benzo[a]quinolizin)-2alpha-yl]-N-methyl-1-propanesulfonamide
CID 12783216
CID 14107006
CID 14107006
N-[(2S,11bR)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide
CID 3036189
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbutane-1-sulfonamide
CID 12783209
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide
CID 12783214
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide
CID 13217518
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide
CID 13217526
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide
CID 14107000
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,2,2-trimethylpropane-1-sulfonamide
CID 14107010
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethyl-2-methylpropane-1-sulfonamide
CID 44280195
Ethanesulfonic acid biphenyl-2-ylmethyl-((S)-1-methyl-pyrrolidin-3-yl)-amide
CID 44578270
2-Cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 51359910

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]?
The IUPAC name of (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine] (CID 97400815) is (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine].
What is the SMILES notation for (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]?
The canonical SMILES for (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine] is CCS(=O)(=O)N1CCC2(CC[C@H](N3CCCC3)c3ccccc32)CC1.
What is the InChIKey of (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]?
The InChIKey is FJWSDEPMIFJJEK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-2-25(23,24)22-15-11-20(12-16-22)10-9-19(21-13-5-6-14-21)17-7-3-4-8-18(17)20/h3-4,7-8,19H,2,5-6,9-16H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]?
(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine] has a molecular weight of 362.54 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine] is sourced from PubChem (CID 97400815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).