methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate

C19H21NO6S — CID 8843545

IUPACmethyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-13-4-10-17(11-5-13)27(23,24)20-14(2)18(21)26-12-15-6-8-16(9-7-15)19(22)25-3/h4-11,14,20H,12H2,1-3H3/t14-/m0/s1
InChIKeyHXSHMSLPXYOEMK-AWEZNQCLSA-N
MW391.45 g/mol
LogP2.19
Rot. Bonds7

About methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate

methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate (PubChem CID 8843545) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
PubChem CID8843545
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namemethyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-13-4-10-17(11-5-13)27(23,24)20-14(2)18(21)26-12-15-6-8-16(9-7-15)19(22)25-3/h4-11,14,20H,12H2,1-3H3/t14-/m0/s1
InChIKeyHXSHMSLPXYOEMK-AWEZNQCLSA-N
XLogP2.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate with MolForge

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Related Compounds

benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate (CID 8843545) is methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate?
The InChIKey is HXSHMSLPXYOEMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13-4-10-17(11-5-13)27(23,24)20-14(2)18(21)26-12-15-6-8-16(9-7-15)19(22)25-3/h4-11,14,20H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate?
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate is sourced from PubChem (CID 8843545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).