(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C19H21NO6S — CID 8961302

IUPAC(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C19H21NO6S/c1-13(2)20(3)27(23,24)17-7-5-6-15(12-17)19(22)26-16-10-8-14(9-11-16)18(21)25-4/h5-13H,1-4H3
InChIKeyJDKVXNQAZQTWKN-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.72
Rot. Bonds6

About (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate

(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 8961302) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID8961302
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C19H21NO6S/c1-13(2)20(3)27(23,24)17-7-5-6-15(12-17)19(22)26-16-10-8-14(9-11-16)18(21)25-4/h5-13H,1-4H3
InChIKeyJDKVXNQAZQTWKN-UHFFFAOYSA-N
XLogP2.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
CID 51335257
methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
CID 31769683
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721
2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753630
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
2-phenoxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753616

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 8961302) is (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate is COC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is JDKVXNQAZQTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13(2)20(3)27(23,24)17-7-5-6-15(12-17)19(22)26-16-10-8-14(9-11-16)18(21)25-4/h5-13H,1-4H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 8961302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).