methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate

C13H17NO5S — CID 115455434

IUPACmethyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C13H17NO5S/c1-19-12(16)10-4-2-3-5-11(10)20(17,18)14-8-13(9-15)6-7-13/h2-5,14-15H,6-9H2,1H3
InChIKeyQEWFDFCPYXVXDK-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.52
Rot. Bonds6

About methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate

methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate (PubChem CID 115455434) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate
PubChem CID115455434
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C13H17NO5S/c1-19-12(16)10-4-2-3-5-11(10)20(17,18)14-8-13(9-15)6-7-13/h2-5,14-15H,6-9H2,1H3
InChIKeyQEWFDFCPYXVXDK-UHFFFAOYSA-N
XLogP0.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1-methylcyclopropyl)methylsulfamoyl]benzoate
CID 103836700
methyl 2-[(2-anilino-2-oxoethyl)sulfamoyl]benzoate
CID 12857942
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
methyl 2-[2-(cyclopropylamino)ethylsulfamoyl]benzoate
CID 62665529
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-(2-cyclopropylpropylsulfamoyl)benzoate
CID 103833526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate (CID 115455434) is methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCC1(CO)CC1.
What is the InChIKey of methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate?
The InChIKey is QEWFDFCPYXVXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-12(16)10-4-2-3-5-11(10)20(17,18)14-8-13(9-15)6-7-13/h2-5,14-15H,6-9H2,1H3.
What are the key properties of methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate?
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate has a molecular weight of 299.35 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate is sourced from PubChem (CID 115455434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).