[1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate

C17H21NO4S — CID 14611677

IUPAC[1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate
SMILESCC(=O)OC1C=CC2C(CCN2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H21NO4S/c1-12-3-6-16(7-4-12)23(20,21)18-10-9-14-11-15(22-13(2)19)5-8-17(14)18/h3-8,14-15,17H,9-11H2,1-2H3
InChIKeyLFHMWHRHUVLWHK-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.27
Rot. Bonds3

About [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate

[1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate (PubChem CID 14611677) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate
PubChem CID14611677
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name[1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate
SMILESCC(=O)OC1C=CC2C(CCN2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H21NO4S/c1-12-3-6-16(7-4-12)23(20,21)18-10-9-14-11-15(22-13(2)19)5-8-17(14)18/h3-8,14-15,17H,9-11H2,1-2H3
InChIKeyLFHMWHRHUVLWHK-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(5R)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11175935
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11337383
[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate
CID 11371876
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11439897
methyl 4-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11739994
Dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
CID 12015192
[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate
CID 14202342
methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 14202357
[1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,8a-hexahydro-2H-cyclohepta[b]pyrrol-6-yl] acetate
CID 14611683
ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate
CID 44598037
[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
CID 102129908
5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
CID 102154473

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate (CID 14611677) is [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate is CC(=O)OC1C=CC2C(CCN2S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate?
The InChIKey is LFHMWHRHUVLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12-3-6-16(7-4-12)23(20,21)18-10-9-14-11-15(22-13(2)19)5-8-17(14)18/h3-8,14-15,17H,9-11H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate?
[1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate has a molecular weight of 335.43 g/mol, XLogP of 2.27, 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-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate is sourced from PubChem (CID 14611677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).