ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate

C17H23NO5S — CID 102487273

IUPACethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)C(C(=O)C1CC1)C(C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-4-23-17(20)15(16(19)13-7-8-13)12(3)18-24(21,22)14-9-5-11(2)6-10-14/h5-6,9-10,12-13,15,18H,4,7-8H2,1-3H3
InChIKeySNUKMJKXMXRAQZ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.82
Rot. Bonds8

About ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate

ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 102487273) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID102487273
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)C(C(=O)C1CC1)C(C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-4-23-17(20)15(16(19)13-7-8-13)12(3)18-24(21,22)14-9-5-11(2)6-10-14/h5-6,9-10,12-13,15,18H,4,7-8H2,1-3H3
InChIKeySNUKMJKXMXRAQZ-UHFFFAOYSA-N
XLogP1.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
ethyl (2S)-5-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 102210057
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate (CID 102487273) is ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate is CCOC(=O)C(C(=O)C1CC1)C(C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is SNUKMJKXMXRAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-4-23-17(20)15(16(19)13-7-8-13)12(3)18-24(21,22)14-9-5-11(2)6-10-14/h5-6,9-10,12-13,15,18H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate?
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 353.44 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 102487273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).