ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate

C17H21NO5S — CID 5019901

IUPACethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)CC2C=CCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H21NO5S/c1-3-23-17(20)14-9-6-10-15(12-14)18(24(2,21)22)16(19)11-13-7-4-5-8-13/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3
InChIKeyBBDJGDLPYGUXFT-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.51
Rot. Bonds6

About ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate

ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate (PubChem CID 5019901) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
PubChem CID5019901
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)CC2C=CCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H21NO5S/c1-3-23-17(20)14-9-6-10-15(12-14)18(24(2,21)22)16(19)11-13-7-4-5-8-13/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3
InChIKeyBBDJGDLPYGUXFT-UHFFFAOYSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 4598629
ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate
CID 3727396
ethyl 3-[[2-(2-methoxyphenyl)acetyl]-methylsulfonylamino]benzoate
CID 74224124
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate
CID 5019895
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 127243598
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551805
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-acetylbenzoate
CID 11298463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate (CID 5019901) is ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate is CCOC(=O)c1cccc(N(C(=O)CC2C=CCC2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate?
The InChIKey is BBDJGDLPYGUXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-23-17(20)14-9-6-10-15(12-14)18(24(2,21)22)16(19)11-13-7-4-5-8-13/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3.
What are the key properties of ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate?
ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate has a molecular weight of 351.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate is sourced from PubChem (CID 5019901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).