methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate

C15H21NO4S — CID 102920573

IUPACmethyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(C(C)(C)C)S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-6-11-16(15(2,3)4)21(18,19)13-10-8-7-9-12(13)14(17)20-5/h6-10H,1,11H2,2-5H3
InChIKeyMQRKXOPEVCDZGR-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate

methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 102920573) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID102920573
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(C(C)(C)C)S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-6-11-16(15(2,3)4)21(18,19)13-10-8-7-9-12(13)14(17)20-5/h6-10H,1,11H2,2-5H3
InChIKeyMQRKXOPEVCDZGR-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxycarbonylphenyl)sulfonyl-methylcarbamic acid
CID 67904319
methyl 2-(aminomethylsulfonyl)benzoate
CID 71067036
methyl 2-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378680
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoate
CID 103833460
methyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51169901
methyl 2-(pent-4-en-2-ylsulfamoyl)benzoate
CID 103833670
methyl 2-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100548313
methyl 2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 102920579
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065
methyl 2-[methyl(pyridin-4-yl)sulfamoyl]benzoate
CID 106934687
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate (CID 102920573) is methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(C(C)(C)C)S(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is MQRKXOPEVCDZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-6-11-16(15(2,3)4)21(18,19)13-10-8-7-9-12(13)14(17)20-5/h6-10H,1,11H2,2-5H3.
What are the key properties of methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate?
methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 311.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 102920573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).