cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate

C13H16N2O5S — CID 41143254

IUPACcyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC#N)cc1
InChIInChI=1S/C13H16N2O5S/c1-10(9-19-2)15-21(17,18)12-5-3-11(4-6-12)13(16)20-8-7-14/h3-6,10,15H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyLVXOZDLYWDGWRF-SNVBAGLBSA-N
MW312.35 g/mol
LogP0.68
Rot. Bonds7

About cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate

cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate (PubChem CID 41143254) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namecyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
PubChem CID41143254
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namecyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC#N)cc1
InChIInChI=1S/C13H16N2O5S/c1-10(9-19-2)15-21(17,18)12-5-3-11(4-6-12)13(16)20-8-7-14/h3-6,10,15H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyLVXOZDLYWDGWRF-SNVBAGLBSA-N
XLogP0.68
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 7829861
4-tert-butyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 42913111
4-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 51183649
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 670303
4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 9301798
4-(1-methoxypropan-2-ylsulfamoyl)-N-(4-sulfamoylphenyl)benzamide
CID 42909880
cyanomethyl 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979636
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
2-[(4-propan-2-ylphenyl)sulfonylamino]propyl 4-hydroxybenzoate
CID 139957940
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361
4-(azepane-1-carbonyl)-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 9314889

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
The IUPAC name of cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate (CID 41143254) is cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate is COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
The InChIKey is LVXOZDLYWDGWRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(9-19-2)15-21(17,18)12-5-3-11(4-6-12)13(16)20-8-7-14/h3-6,10,15H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate has a molecular weight of 312.35 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 41143254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).