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

C19H21NO3S — CID 67470797

IUPAC1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESCS(=O)(=O)c1cccc(C2NCC3CCOc4ccccc4C32)c1
InChIInChI=1S/C19H21NO3S/c1-24(21,22)15-6-4-5-13(11-15)19-18-14(12-20-19)9-10-23-17-8-3-2-7-16(17)18/h2-8,11,14,18-20H,9-10,12H2,1H3
InChIKeyFLULRMWMENYMPX-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.92
Rot. Bonds2

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

1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67470797) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67470797
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESCS(=O)(=O)c1cccc(C2NCC3CCOc4ccccc4C32)c1
InChIInChI=1S/C19H21NO3S/c1-24(21,22)15-6-4-5-13(11-15)19-18-14(12-20-19)9-10-23-17-8-3-2-7-16(17)18/h2-8,11,14,18-20H,9-10,12H2,1H3
InChIKeyFLULRMWMENYMPX-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (CID 67470797) is 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is CS(=O)(=O)c1cccc(C2NCC3CCOc4ccccc4C32)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is FLULRMWMENYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-24(21,22)15-6-4-5-13(11-15)19-18-14(12-20-19)9-10-23-17-8-3-2-7-16(17)18/h2-8,11,14,18-20H,9-10,12H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 343.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67470797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).