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

C19H22ClNO4S — CID 2493561

IUPACmethyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C19H22ClNO4S/c1-12-6-7-13(19(2,3)4)10-17(12)26(23,24)21-16-11-14(20)8-9-15(16)18(22)25-5/h6-11,21H,1-5H3
InChIKeyILGSZXGYHWQRPZ-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.53
Rot. Bonds4

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

methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate (PubChem CID 2493561) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
PubChem CID2493561
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Namemethyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C19H22ClNO4S/c1-12-6-7-13(19(2,3)4)10-17(12)26(23,24)21-16-11-14(20)8-9-15(16)18(22)25-5/h6-11,21H,1-5H3
InChIKeyILGSZXGYHWQRPZ-UHFFFAOYSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 7941100
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate
CID 38890684
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
CID 25040108
5-tert-butyl-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938313
5-tert-butyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylbenzenesulfonamide
CID 7940782
5-tert-butyl-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
CID 7938602
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate (CID 2493561) is methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate?
The InChIKey is ILGSZXGYHWQRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-12-6-7-13(19(2,3)4)10-17(12)26(23,24)21-16-11-14(20)8-9-15(16)18(22)25-5/h6-11,21H,1-5H3.
What are the key properties of methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate?
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate has a molecular weight of 395.91 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate is sourced from PubChem (CID 2493561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).