methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate

C18H21NO4S — CID 35507391

IUPACmethyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(C)C)c1
InChIInChI=1S/C18H21NO4S/c1-12(2)15-7-5-6-8-16(15)19-24(21,22)17-11-14(18(20)23-4)10-9-13(17)3/h5-12,19H,1-4H3
InChIKeyIZKNXXQWWCCRBR-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate

methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate (PubChem CID 35507391) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
PubChem CID35507391
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(C)C)c1
InChIInChI=1S/C18H21NO4S/c1-12(2)15-7-5-6-8-16(15)19-24(21,22)17-11-14(18(20)23-4)10-9-13(17)3/h5-12,19H,1-4H3
InChIKeyIZKNXXQWWCCRBR-UHFFFAOYSA-N
XLogP3.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 3-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]-2-methylbenzoate
CID 35540100
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
CID 8822853
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 126411653
methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 51557833
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate (CID 35507391) is methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
The InChIKey is IZKNXXQWWCCRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12(2)15-7-5-6-8-16(15)19-24(21,22)17-11-14(18(20)23-4)10-9-13(17)3/h5-12,19H,1-4H3.
What are the key properties of methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 35507391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).