(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

C14H20N2O2S — CID 124783587

IUPAC(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@@H]12
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-10-8-14(7-9-15-11-13(14)16)12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyQVSSKRKGXGIPSJ-ZIAGYGMSSA-N
MW280.39 g/mol
LogP0.95
Rot. Bonds2

About (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 124783587) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID124783587
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@@H]12
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-10-8-14(7-9-15-11-13(14)16)12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyQVSSKRKGXGIPSJ-ZIAGYGMSSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 134070679
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CID 97381142
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 124783587) is (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@@H]12.
What is the InChIKey of (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is QVSSKRKGXGIPSJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19(17,18)16-10-8-14(7-9-15-11-13(14)16)12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 280.39 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 124783587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).