methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate

C21H27NO6S — CID 7941100

IUPACmethyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C21H27NO6S/c1-13-8-9-14(21(2,3)4)10-19(13)29(24,25)22-16-12-18(27-6)17(26-5)11-15(16)20(23)28-7/h8-12,22H,1-7H3
InChIKeyUMUITKLTHQOJGN-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.90
Rot. Bonds6

About methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate

methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate (PubChem CID 7941100) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
PubChem CID7941100
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Namemethyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C21H27NO6S/c1-13-8-9-14(21(2,3)4)10-19(13)29(24,25)22-16-12-18(27-6)17(26-5)11-15(16)20(23)28-7/h8-12,22H,1-7H3
InChIKeyUMUITKLTHQOJGN-UHFFFAOYSA-N
XLogP3.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
CID 2493561
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 4,5-dimethoxy-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoate
CID 100508887
methyl 2-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3459990
5-tert-butyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylbenzenesulfonamide
CID 7940782
methyl 2-[(2-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 2480010
5-tert-butyl-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938313
methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3486727
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]-4,5-dimethoxybenzoate
CID 22774347
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate (CID 7941100) is methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The InChIKey is UMUITKLTHQOJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-13-8-9-14(21(2,3)4)10-19(13)29(24,25)22-16-12-18(27-6)17(26-5)11-15(16)20(23)28-7/h8-12,22H,1-7H3.
What are the key properties of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate?
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate has a molecular weight of 421.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 7941100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).