methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate

C15H19NO4S — CID 11012311

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate
SMILESCCC#CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H19NO4S/c1-4-5-6-7-14(15(17)20-3)16-21(18,19)13-10-8-12(2)9-11-13/h8-11,14,16H,4,7H2,1-3H3
InChIKeyUNALOSMPLKRMIO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate

methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate (PubChem CID 11012311) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate
PubChem CID11012311
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate
SMILESCCC#CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H19NO4S/c1-4-5-6-7-14(15(17)20-3)16-21(18,19)13-10-8-12(2)9-11-13/h8-11,14,16H,4,7H2,1-3H3
InChIKeyUNALOSMPLKRMIO-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate (CID 11012311) is methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate is CCC#CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate?
The InChIKey is UNALOSMPLKRMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-5-6-7-14(15(17)20-3)16-21(18,19)13-10-8-12(2)9-11-13/h8-11,14,16H,4,7H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate?
methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate has a molecular weight of 309.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate is sourced from PubChem (CID 11012311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).