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

C17H19NO4S — CID 10860575

IUPACethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
SMILESC#CCC(C(=O)OCC)N(CC#C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-5-8-16(17(19)22-7-3)18(13-6-2)23(20,21)15-11-9-14(4)10-12-15/h1-2,9-12,16H,7-8,13H2,3-4H3
InChIKeyDFPYNVYMWZLFPP-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.57
Rot. Bonds7

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

ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate (PubChem CID 10860575) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
PubChem CID10860575
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
SMILESC#CCC(C(=O)OCC)N(CC#C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-5-8-16(17(19)22-7-3)18(13-6-2)23(20,21)15-11-9-14(4)10-12-15/h1-2,9-12,16H,7-8,13H2,3-4H3
InChIKeyDFPYNVYMWZLFPP-UHFFFAOYSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate (CID 10860575) is ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate is C#CCC(C(=O)OCC)N(CC#C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate?
The InChIKey is DFPYNVYMWZLFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-5-8-16(17(19)22-7-3)18(13-6-2)23(20,21)15-11-9-14(4)10-12-15/h1-2,9-12,16H,7-8,13H2,3-4H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate?
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate has a molecular weight of 333.41 g/mol, XLogP of 1.57, 7 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-ynoate is sourced from PubChem (CID 10860575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).