methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate

C20H25NO4S — CID 7938266

IUPACmethyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1
InChIInChI=1S/C20H25NO4S/c1-13-7-9-15(19(22)25-6)11-17(13)21-26(23,24)18-12-16(20(3,4)5)10-8-14(18)2/h7-12,21H,1-6H3
InChIKeyWKYFEIGNXQIWBF-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.19
Rot. Bonds4

About methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate

methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 7938266) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
PubChem CID7938266
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1
InChIInChI=1S/C20H25NO4S/c1-13-7-9-15(19(22)25-6)11-17(13)21-26(23,24)18-12-16(20(3,4)5)10-8-14(18)2/h7-12,21H,1-6H3
InChIKeyWKYFEIGNXQIWBF-UHFFFAOYSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 7941100
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
CID 2493561
5-tert-butyl-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 7939111
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
CID 1006764
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
methyl 3-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]-2-methylbenzoate
CID 35540100
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate (CID 7938266) is methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1.
What is the InChIKey of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is WKYFEIGNXQIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-7-9-15(19(22)25-6)11-17(13)21-26(23,24)18-12-16(20(3,4)5)10-8-14(18)2/h7-12,21H,1-6H3.
What are the key properties of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 375.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 7938266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).