methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate

C19H23NO5S — CID 3798192

IUPACmethyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)14-7-9-15(10-8-14)26(22,23)20-16-12-13(18(21)25-5)6-11-17(16)24-4/h6-12,20H,1-5H3
InChIKeyJBCHAGHWUZTRER-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.58
Rot. Bonds5

About methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate

methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate (PubChem CID 3798192) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
PubChem CID3798192
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Namemethyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)14-7-9-15(10-8-14)26(22,23)20-16-12-13(18(21)25-5)6-11-17(16)24-4/h6-12,20H,1-5H3
InChIKeyJBCHAGHWUZTRER-UHFFFAOYSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
N-(5-tert-butyl-2-methoxyphenyl)-4-chlorobenzenesulfonamide
CID 7940797
methyl 4-methoxy-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 3408360
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
methyl 4-methoxy-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3481209
dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
CID 92510603
N-(5-acetyl-2-methoxyphenyl)-4-fluorobenzenesulfonamide
CID 82156500
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate (CID 3798192) is methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate?
The InChIKey is JBCHAGHWUZTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-19(2,3)14-7-9-15(10-8-14)26(22,23)20-16-12-13(18(21)25-5)6-11-17(16)24-4/h6-12,20H,1-5H3.
What are the key properties of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate?
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate has a molecular weight of 377.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate is sourced from PubChem (CID 3798192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).