methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate

C14H17NO4S — CID 106898614

IUPACmethyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
SMILESC#CC(CC)NS(=O)(=O)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C14H17NO4S/c1-4-12(5-2)15-20(17,18)13-8-6-11(7-9-13)10-14(16)19-3/h1,6-9,12,15H,5,10H2,2-3H3
InChIKeyNYJNKQWCERMCOA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.09
Rot. Bonds6

About methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate

methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate (PubChem CID 106898614) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
PubChem CID106898614
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
SMILESC#CC(CC)NS(=O)(=O)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C14H17NO4S/c1-4-12(5-2)15-20(17,18)13-8-6-11(7-9-13)10-14(16)19-3/h1,6-9,12,15H,5,10H2,2-3H3
InChIKeyNYJNKQWCERMCOA-UHFFFAOYSA-N
XLogP1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
CID 139640725
methyl 2-[4-(ethoxysulfamoyl)phenyl]acetate
CID 64973995
3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160385
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
CID 106228812
N-pent-1-yn-3-yl-1H-pyrazole-4-sulfonamide
CID 106898738
methyl 2-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]phenyl]acetate
CID 115625371
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
CID 115756345
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
methyl 2-[4-[propyl(prop-2-ynyl)sulfamoyl]phenyl]acetate
CID 78958953
methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
CID 115625364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate (CID 106898614) is methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate is C#CC(CC)NS(=O)(=O)c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate?
The InChIKey is NYJNKQWCERMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-12(5-2)15-20(17,18)13-8-6-11(7-9-13)10-14(16)19-3/h1,6-9,12,15H,5,10H2,2-3H3.
What are the key properties of methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate?
methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate is sourced from PubChem (CID 106898614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).