methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate

C13H19NO4S — CID 28633793

IUPACmethyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H19NO4S/c1-4-10(2)14-19(16,17)9-11-5-7-12(8-6-11)13(15)18-3/h5-8,10,14H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyYUVMMQLMJJOBDW-JTQLQIEISA-N
MW285.37 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate

methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate (PubChem CID 28633793) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
PubChem CID28633793
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H19NO4S/c1-4-10(2)14-19(16,17)9-11-5-7-12(8-6-11)13(15)18-3/h5-8,10,14H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyYUVMMQLMJJOBDW-JTQLQIEISA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
CID 46771538
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
CID 92646898
methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
CID 93486713
4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 65047886
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate (CID 28633793) is methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate is CC[C@H](C)NS(=O)(=O)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate?
The InChIKey is YUVMMQLMJJOBDW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-10(2)14-19(16,17)9-11-5-7-12(8-6-11)13(15)18-3/h5-8,10,14H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate?
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate has a molecular weight of 285.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 28633793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).