methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate

C14H21NO5S — CID 65113181

IUPACmethyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
SMILESCCC(O)(CC)CNS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C14H21NO5S/c1-4-14(17,5-2)10-15-21(18,19)12-8-6-7-11(9-12)13(16)20-3/h6-9,15,17H,4-5,10H2,1-3H3
InChIKeyXTCXOXZUCIMRGV-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.30
Rot. Bonds7

About methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate

methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate (PubChem CID 65113181) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
PubChem CID65113181
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
SMILESCCC(O)(CC)CNS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C14H21NO5S/c1-4-14(17,5-2)10-15-21(18,19)12-8-6-7-11(9-12)13(16)20-3/h6-9,15,17H,4-5,10H2,1-3H3
InChIKeyXTCXOXZUCIMRGV-UHFFFAOYSA-N
XLogP1.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
methyl 3-[(2,5-diethylphenyl)methylsulfamoyl]benzoate
CID 100719949
3-acetyl-N-(2-amino-2-ethylbutyl)benzenesulfonamide
CID 84591289
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
N-(2-ethyl-2-hydroxybutyl)naphthalene-2-sulfonamide
CID 65112958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate (CID 65113181) is methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate is CCC(O)(CC)CNS(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate?
The InChIKey is XTCXOXZUCIMRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-14(17,5-2)10-15-21(18,19)12-8-6-7-11(9-12)13(16)20-3/h6-9,15,17H,4-5,10H2,1-3H3.
What are the key properties of methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate?
methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate is sourced from PubChem (CID 65113181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).