methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate

C18H21NO4S — CID 101368607

IUPACmethyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC2CCN(S(=O)(=O)c3ccc(C)cc3)C=C12
InChIInChI=1S/C18H21NO4S/c1-13-3-7-16(8-4-13)24(21,22)19-10-9-14-5-6-15(17(14)12-19)11-18(20)23-2/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/b15-11+
InChIKeyDQIWUOWNGDQTBW-RVDMUPIBSA-N
MW347.44 g/mol
LogP2.78
Rot. Bonds3

About methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate

methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate (PubChem CID 101368607) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate
PubChem CID101368607
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC2CCN(S(=O)(=O)c3ccc(C)cc3)C=C12
InChIInChI=1S/C18H21NO4S/c1-13-3-7-16(8-4-13)24(21,22)19-10-9-14-5-6-15(17(14)12-19)11-18(20)23-2/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/b15-11+
InChIKeyDQIWUOWNGDQTBW-RVDMUPIBSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate (CID 101368607) is methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate is COC(=O)/C=C1\CCC2CCN(S(=O)(=O)c3ccc(C)cc3)C=C12.
What is the InChIKey of methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate?
The InChIKey is DQIWUOWNGDQTBW-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-3-7-16(8-4-13)24(21,22)19-10-9-14-5-6-15(17(14)12-19)11-18(20)23-2/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/b15-11+.
What are the key properties of methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate?
methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate has a molecular weight of 347.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate is sourced from PubChem (CID 101368607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).