4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine

C19H29N3O3S — CID 133124400

IUPAC4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(N3CCOCC3)c1)C2
InChIInChI=1S/C19H29N3O3S/c1-26(23,24)22-14-17-5-6-19(15-22)21(13-17)12-16-3-2-4-18(11-16)20-7-9-25-10-8-20/h2-4,11,17,19H,5-10,12-15H2,1H3/t17-,19-/m0/s1
InChIKeyHTVKTQWAOXRBHC-HKUYNNGSSA-N
MW379.53 g/mol
LogP1.38
Rot. Bonds4

About 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine

4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine (PubChem CID 133124400) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
PubChem CID133124400
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(N3CCOCC3)c1)C2
InChIInChI=1S/C19H29N3O3S/c1-26(23,24)22-14-17-5-6-19(15-22)21(13-17)12-16-3-2-4-18(11-16)20-7-9-25-10-8-20/h2-4,11,17,19H,5-10,12-15H2,1H3/t17-,19-/m0/s1
InChIKeyHTVKTQWAOXRBHC-HKUYNNGSSA-N
XLogP1.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine (CID 133124400) is 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine is CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(N3CCOCC3)c1)C2.
What is the InChIKey of 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine?
The InChIKey is HTVKTQWAOXRBHC-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-26(23,24)22-14-17-5-6-19(15-22)21(13-17)12-16-3-2-4-18(11-16)20-7-9-25-10-8-20/h2-4,11,17,19H,5-10,12-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine?
4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine has a molecular weight of 379.53 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 133124400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).