methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate

C20H25NO4S — CID 86731584

IUPACmethyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(CC(C)C)c2ccc(C)cc2C)c1
InChIInChI=1S/C20H25NO4S/c1-14(2)13-21(19-10-9-15(3)11-16(19)4)26(23,24)18-8-6-7-17(12-18)20(22)25-5/h6-12,14H,13H2,1-5H3
InChIKeyLKRQHCWKTGRTJU-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.94
Rot. Bonds6

About methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate

methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate (PubChem CID 86731584) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
PubChem CID86731584
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(CC(C)C)c2ccc(C)cc2C)c1
InChIInChI=1S/C20H25NO4S/c1-14(2)13-21(19-10-9-15(3)11-16(19)4)26(23,24)18-8-6-7-17(12-18)20(22)25-5/h6-12,14H,13H2,1-5H3
InChIKeyLKRQHCWKTGRTJU-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787
methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
CID 121429334
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2271193
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(2,6-dimethylphenyl)acetamide
CID 1095221
methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
CID 51335257
methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081
3-acetyl-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43272373
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate (CID 86731584) is methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(CC(C)C)c2ccc(C)cc2C)c1.
What is the InChIKey of methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate?
The InChIKey is LKRQHCWKTGRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14(2)13-21(19-10-9-15(3)11-16(19)4)26(23,24)18-8-6-7-17(12-18)20(22)25-5/h6-12,14H,13H2,1-5H3.
What are the key properties of methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate?
methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate has a molecular weight of 375.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 86731584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).