2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

C17H24N2O3S — CID 97401168

IUPAC2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCCN1Cc2ccccc2CC2(CCN(S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C17H24N2O3S/c1-3-18-13-15-7-5-4-6-14(15)12-17(16(18)20)8-10-19(11-9-17)23(2,21)22/h4-7H,3,8-13H2,1-2H3
InChIKeyMLPHNIZEDKZKIK-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.63
Rot. Bonds2

About 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 97401168) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID97401168
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCCN1Cc2ccccc2CC2(CCN(S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C17H24N2O3S/c1-3-18-13-15-7-5-4-6-14(15)12-17(16(18)20)8-10-19(11-9-17)23(2,21)22/h4-7H,3,8-13H2,1-2H3
InChIKeyMLPHNIZEDKZKIK-UHFFFAOYSA-N
XLogP1.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 97401168) is 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is CCN1Cc2ccccc2CC2(CCN(S(C)(=O)=O)CC2)C1=O.
What is the InChIKey of 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is MLPHNIZEDKZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-18-13-15-7-5-4-6-14(15)12-17(16(18)20)8-10-19(11-9-17)23(2,21)22/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 336.46 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 97401168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).