(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate

C20H25NO5S — CID 9171713

IUPAC(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C20H25NO5S/c1-14-12-16(20(2,3)4)10-11-18(14)26-19(22)15-8-7-9-17(13-15)27(23,24)21(5)25-6/h7-13H,1-6H3
InChIKeyIIYCOIYDDQJEFQ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.69
Rot. Bonds5

About (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate

(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 9171713) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID9171713
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C20H25NO5S/c1-14-12-16(20(2,3)4)10-11-18(14)26-19(22)15-8-7-9-17(13-15)27(23,24)21(5)25-6/h7-13H,1-6H3
InChIKeyIIYCOIYDDQJEFQ-UHFFFAOYSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 35623092
(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate
CID 9109345
(4-fluorophenyl)methyl 3-[methoxy(methyl)sulfamoyl]benzoate
CID 18199634
(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 71902045
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
N-(4,5-dimethoxy-2-methylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 18198075
N-(5-tert-butyl-1H-pyrazol-3-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55976049
3-[methoxy(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 51250979
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
N-(5-fluoro-2-methylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 9208555
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate (CID 9171713) is (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)C)cc2C)c1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is IIYCOIYDDQJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-14-12-16(20(2,3)4)10-11-18(14)26-19(22)15-8-7-9-17(13-15)27(23,24)21(5)25-6/h7-13H,1-6H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 391.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 9171713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).