(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate

C22H23NO5S — CID 55449951

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C22H23NO5S/c1-6-10-23-29(26,27)19-9-7-8-18(12-19)22(25)28-13-20-14(2)11-15(3)21(16(20)4)17(5)24/h1,7-9,11-12,23H,10,13H2,2-5H3
InChIKeyDMIGLCHIPKOERW-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.08
Rot. Bonds7

About (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate

(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55449951) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55449951
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C22H23NO5S/c1-6-10-23-29(26,27)19-9-7-8-18(12-19)22(25)28-13-20-14(2)11-15(3)21(16(20)4)17(5)24/h1,7-9,11-12,23H,10,13H2,2-5H3
InChIKeyDMIGLCHIPKOERW-UHFFFAOYSA-N
XLogP3.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55555943
(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 99835613
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
CID 31626050
(2,6-dichlorophenyl)methyl 3-[(2-amino-2-oxoethyl)sulfamoyl]benzoate
CID 4852083
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55490346
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 41104549
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate (CID 55449951) is (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OCc2c(C)cc(C)c(C(C)=O)c2C)c1.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is DMIGLCHIPKOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-6-10-23-29(26,27)19-9-7-8-18(12-19)22(25)28-13-20-14(2)11-15(3)21(16(20)4)17(5)24/h1,7-9,11-12,23H,10,13H2,2-5H3.
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55449951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).