[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate

C18H23NO4S — CID 14611683

IUPAC[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate
SMILESCC(=O)OC1C=CC2C(CC1)CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-13-3-8-17(9-4-13)24(21,22)19-12-11-15-5-6-16(23-14(2)20)7-10-18(15)19/h3-4,7-10,15-16,18H,5-6,11-12H2,1-2H3
InChIKeyMBKYYHKNZJDRIM-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.66
Rot. Bonds3

About [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate

[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate (PubChem CID 14611683) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate
PubChem CID14611683
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate
SMILESCC(=O)OC1C=CC2C(CC1)CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-13-3-8-17(9-4-13)24(21,22)19-12-11-15-5-6-16(23-14(2)20)7-10-18(15)19/h3-4,7-10,15-16,18H,5-6,11-12H2,1-2H3
InChIKeyMBKYYHKNZJDRIM-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate (CID 14611683) is [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate is CC(=O)OC1C=CC2C(CC1)CCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate?
The InChIKey is MBKYYHKNZJDRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-13-3-8-17(9-4-13)24(21,22)19-12-11-15-5-6-16(23-14(2)20)7-10-18(15)19/h3-4,7-10,15-16,18H,5-6,11-12H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate?
[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate has a molecular weight of 349.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate is sourced from PubChem (CID 14611683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).