ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate

C17H21NO4S — CID 10893030

IUPACethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
SMILESC#CCN(C(CC=C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-5-8-16(17(19)22-7-3)18(13-6-2)23(20,21)15-11-9-14(4)10-12-15/h2,5,9-12,16H,1,7-8,13H2,3-4H3
InChIKeyOIEJGTDALZCQSH-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.13
Rot. Bonds8

About ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate

ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate (PubChem CID 10893030) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
PubChem CID10893030
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
SMILESC#CCN(C(CC=C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-5-8-16(17(19)22-7-3)18(13-6-2)23(20,21)15-11-9-14(4)10-12-15/h2,5,9-12,16H,1,7-8,13H2,3-4H3
InChIKeyOIEJGTDALZCQSH-UHFFFAOYSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
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Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
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CID 16746545
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium 4-methylbenzene-1-sulfonate
CID 24189112
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
Methyl 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate (CID 10893030) is ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate is C#CCN(C(CC=C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate?
The InChIKey is OIEJGTDALZCQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-8-16(17(19)22-7-3)18(13-6-2)23(20,21)15-11-9-14(4)10-12-15/h2,5,9-12,16H,1,7-8,13H2,3-4H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate?
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate has a molecular weight of 335.43 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate is sourced from PubChem (CID 10893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).