2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole

C19H21NO3S — CID 67470796

IUPAC2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
SMILESCS(=O)(=O)c1cccc(N2CC3CCOc4ccccc4C3C2)c1
InChIInChI=1S/C19H21NO3S/c1-24(21,22)16-6-4-5-15(11-16)20-12-14-9-10-23-19-8-3-2-7-17(19)18(14)13-20/h2-8,11,14,18H,9-10,12-13H2,1H3
InChIKeyVGUFZJUJTKXLLH-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.09
Rot. Bonds2

About 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole

2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67470796) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67470796
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
SMILESCS(=O)(=O)c1cccc(N2CC3CCOc4ccccc4C3C2)c1
InChIInChI=1S/C19H21NO3S/c1-24(21,22)16-6-4-5-15(11-16)20-12-14-9-10-23-19-8-3-2-7-17(19)18(14)13-20/h2-8,11,14,18H,9-10,12-13H2,1H3
InChIKeyVGUFZJUJTKXLLH-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole with MolForge

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Related Compounds

2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine
CID 156700269
1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine
CID 175755277
1-[4-(Difluoromethylsulfonyl)phenyl]-3-(4-methoxyphenyl)pyrrolidine
CID 56309796
1-[2-(Difluoromethylsulfonyl)phenyl]-3-(2-methoxyphenyl)pyrrolidine
CID 132483696
1-[4-(Difluoromethylsulfonyl)phenyl]-3-(2-methoxyphenyl)pyrrolidine
CID 132483719
3-(2-Methoxyphenyl)-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
CID 132483736
1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine
CID 133277042
1-[2-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine
CID 133304073
1-[4-(Difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine
CID 133426357
1-[3-[3-(10,10-Difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole
CID 158080506
(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
CID 67166354
1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67470797

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole (CID 67470796) is 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole is CS(=O)(=O)c1cccc(N2CC3CCOc4ccccc4C3C2)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is VGUFZJUJTKXLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-24(21,22)16-6-4-5-15(11-16)20-12-14-9-10-23-19-8-3-2-7-17(19)18(14)13-20/h2-8,11,14,18H,9-10,12-13H2,1H3.
What are the key properties of 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 343.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67470796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).