methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate

C19H19NO4S — CID 91979016

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate
SMILESCOC(=O)CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO4S/c1-16-10-12-18(13-11-16)25(22,23)20(15-19(21)24-2)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,14-15H2,1-2H3
InChIKeyULKFMXAVHRZZFX-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.21
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate

methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate (PubChem CID 91979016) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate
PubChem CID91979016
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate
SMILESCOC(=O)CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO4S/c1-16-10-12-18(13-11-16)25(22,23)20(15-19(21)24-2)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,14-15H2,1-2H3
InChIKeyULKFMXAVHRZZFX-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
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)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate (CID 91979016) is methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate is COC(=O)CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate?
The InChIKey is ULKFMXAVHRZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-16-10-12-18(13-11-16)25(22,23)20(15-19(21)24-2)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,14-15H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate?
methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate has a molecular weight of 357.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate is sourced from PubChem (CID 91979016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).