(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate

C19H19NO4S — CID 55490346

IUPAC(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H19NO4S/c1-4-11-20-25(22,23)18-9-7-16(8-10-18)19(21)24-13-17-12-14(2)5-6-15(17)3/h1,5-10,12,20H,11,13H2,2-3H3
InChIKeyCPMQGXILZPGHAV-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.57
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate

(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55490346) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55490346
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H19NO4S/c1-4-11-20-25(22,23)18-9-7-16(8-10-18)19(21)24-13-17-12-14(2)5-6-15(17)3/h1,5-10,12,20H,11,13H2,2-3H3
InChIKeyCPMQGXILZPGHAV-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.57
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

(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954223
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828114
2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate
CID 42330839
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994009
2-[(2,5-dimethylphenyl)sulfonylamino]ethyl 4-hydroxybenzoate
CID 139957937
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
CID 55489283
N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 46678558
N-(3-fluoro-4-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314755
N-(4-methyl-2-pyridinyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 51298176

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate (CID 55490346) is (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(C)ccc2C)cc1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is CPMQGXILZPGHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-4-11-20-25(22,23)18-9-7-16(8-10-18)19(21)24-13-17-12-14(2)5-6-15(17)3/h1,5-10,12,20H,11,13H2,2-3H3.
What are the key properties of (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate?
(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 357.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55490346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).