methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate

C18H21NO5S — CID 96999453

IUPACmethyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](CO)Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-24-18(21)16-7-9-17(10-8-16)25(22,23)19-12-15(13-20)11-14-5-3-2-4-6-14/h2-10,15,19-20H,11-13H2,1H3/t15-/m0/s1
InChIKeyYDYYVPQIAWKFLS-HNNXBMFYSA-N
MW363.44 g/mol
LogP1.60
Rot. Bonds8

About methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate

methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate (PubChem CID 96999453) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate
PubChem CID96999453
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](CO)Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-24-18(21)16-7-9-17(10-8-16)25(22,23)19-12-15(13-20)11-14-5-3-2-4-6-14/h2-10,15,19-20H,11-13H2,1H3/t15-/m0/s1
InChIKeyYDYYVPQIAWKFLS-HNNXBMFYSA-N
XLogP1.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-benzyl-3-hydroxypropyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 96999670
N-(2-benzyl-3-hydroxypropyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 71846532
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541636
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
methyl 4-[(2-amino-2-cyclopropylethyl)sulfamoyl]benzoate;hydrochloride
CID 120582816
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate (CID 96999453) is methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC[C@@H](CO)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate?
The InChIKey is YDYYVPQIAWKFLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-24-18(21)16-7-9-17(10-8-16)25(22,23)19-12-15(13-20)11-14-5-3-2-4-6-14/h2-10,15,19-20H,11-13H2,1H3/t15-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate?
methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate has a molecular weight of 363.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate is sourced from PubChem (CID 96999453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).