methyl 3-ethynyl-5-(propylsulfonylamino)benzoate

C13H15NO4S — CID 167752440

IUPACmethyl 3-ethynyl-5-(propylsulfonylamino)benzoate
SMILESC#Cc1cc(NS(=O)(=O)CCC)cc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4S/c1-4-6-19(16,17)14-12-8-10(5-2)7-11(9-12)13(15)18-3/h2,7-9,14H,4,6H2,1,3H3
InChIKeyZZXZTXOFFWPFFH-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-ethynyl-5-(propylsulfonylamino)benzoate

methyl 3-ethynyl-5-(propylsulfonylamino)benzoate (PubChem CID 167752440) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 3-ethynyl-5-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-ethynyl-5-(propylsulfonylamino)benzoate
PubChem CID167752440
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl 3-ethynyl-5-(propylsulfonylamino)benzoate
SMILESC#Cc1cc(NS(=O)(=O)CCC)cc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4S/c1-4-6-19(16,17)14-12-8-10(5-2)7-11(9-12)13(15)18-3/h2,7-9,14H,4,6H2,1,3H3
InChIKeyZZXZTXOFFWPFFH-UHFFFAOYSA-N
XLogP1.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.61
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

dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
5-(propylsulfonylamino)benzene-1,3-dicarboxylate
CID 140695291
3-chloro-5-(propylsulfonylamino)benzoyl chloride
CID 164939013
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
methyl 3-(10-bromodecoxy)-5-ethynylbenzoate
CID 163408100
dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 59499610
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409
N-[3-(cyclopropanecarbonyl)phenyl]propane-1-sulfonamide
CID 112511038
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethynyl-5-(propylsulfonylamino)benzoate?
The IUPAC name of methyl 3-ethynyl-5-(propylsulfonylamino)benzoate (CID 167752440) is methyl 3-ethynyl-5-(propylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3-ethynyl-5-(propylsulfonylamino)benzoate?
The canonical SMILES for methyl 3-ethynyl-5-(propylsulfonylamino)benzoate is C#Cc1cc(NS(=O)(=O)CCC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-ethynyl-5-(propylsulfonylamino)benzoate?
The InChIKey is ZZXZTXOFFWPFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-4-6-19(16,17)14-12-8-10(5-2)7-11(9-12)13(15)18-3/h2,7-9,14H,4,6H2,1,3H3.
What are the key properties of methyl 3-ethynyl-5-(propylsulfonylamino)benzoate?
methyl 3-ethynyl-5-(propylsulfonylamino)benzoate has a molecular weight of 281.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethynyl-5-(propylsulfonylamino)benzoate is sourced from PubChem (CID 167752440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).