(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane

C20H30N2O3S — CID 133121376

IUPAC(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccc(OCCS(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)cc1
InChIInChI=1S/C20H30N2O3S/c1-16-2-8-20(9-3-16)25-10-11-26(23,24)22-14-18-6-7-19(15-22)21(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m0/s1
InChIKeyPZAMXTJPWPVYCF-OALUTQOASA-N
MW378.54 g/mol
LogP2.51
Rot. Bonds7

About (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133121376) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133121376
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccc(OCCS(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)cc1
InChIInChI=1S/C20H30N2O3S/c1-16-2-8-20(9-3-16)25-10-11-26(23,24)22-14-18-6-7-19(15-22)21(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m0/s1
InChIKeyPZAMXTJPWPVYCF-OALUTQOASA-N
XLogP2.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methylphenoxy)ethylsulfonyl]piperidin-3-amine;hydrochloride
CID 154905317
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70785958
(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135119566
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
CID 66394213
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
CID 72849609
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane
CID 54528711
1-[2-(4-fluorophenoxy)ethylsulfonyl]piperidin-3-amine
CID 122560429
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
3-[1-(2-phenoxyethylsulfonyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121159649
(1S,5S)-6-(cyclopropylmethyl)-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 133116030

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133121376) is (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1ccc(OCCS(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)cc1.
What is the InChIKey of (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is PZAMXTJPWPVYCF-OALUTQOASA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-16-2-8-20(9-3-16)25-10-11-26(23,24)22-14-18-6-7-19(15-22)21(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 378.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133121376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).