2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]

C20H25N3O2S — CID 118740539

IUPAC2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]
SMILESCS(=O)(=O)N1Cc2ccccc2CC2(CCN(Cc3ccccn3)C2)C1
InChIInChI=1S/C20H25N3O2S/c1-26(24,25)23-13-18-7-3-2-6-17(18)12-20(16-23)9-11-22(15-20)14-19-8-4-5-10-21-19/h2-8,10H,9,11-16H2,1H3
InChIKeySYGJJIXOKIORCY-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.29
Rot. Bonds3

About 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]

2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine] (PubChem CID 118740539) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine].

Molecular Properties

Compound Name2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]
PubChem CID118740539
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]
SMILESCS(=O)(=O)N1Cc2ccccc2CC2(CCN(Cc3ccccn3)C2)C1
InChIInChI=1S/C20H25N3O2S/c1-26(24,25)23-13-18-7-3-2-6-17(18)12-20(16-23)9-11-22(15-20)14-19-8-4-5-10-21-19/h2-8,10H,9,11-16H2,1H3
InChIKeySYGJJIXOKIORCY-UHFFFAOYSA-N
XLogP2.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]?
The IUPAC name of 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine] (CID 118740539) is 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine].
What is the SMILES notation for 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]?
The canonical SMILES for 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine] is CS(=O)(=O)N1Cc2ccccc2CC2(CCN(Cc3ccccn3)C2)C1.
What is the InChIKey of 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]?
The InChIKey is SYGJJIXOKIORCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-26(24,25)23-13-18-7-3-2-6-17(18)12-20(16-23)9-11-22(15-20)14-19-8-4-5-10-21-19/h2-8,10H,9,11-16H2,1H3.
What are the key properties of 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]?
2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine] has a molecular weight of 371.51 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine] is sourced from PubChem (CID 118740539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).