methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate

C13H19NO5S — CID 39999060

IUPACmethyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
SMILESCOC[C@H](C)NS(=O)(=O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C13H19NO5S/c1-9-5-6-11(13(15)19-4)7-12(9)20(16,17)14-10(2)8-18-3/h5-7,10,14H,8H2,1-4H3/t10-/m0/s1
InChIKeyZQCQOVYXIURIFK-JTQLQIEISA-N
MW301.36 g/mol
LogP1.09
Rot. Bonds6

About methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate

methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate (PubChem CID 39999060) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
PubChem CID39999060
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
SMILESCOC[C@H](C)NS(=O)(=O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C13H19NO5S/c1-9-5-6-11(13(15)19-4)7-12(9)20(16,17)14-10(2)8-18-3/h5-7,10,14H,8H2,1-4H3/t10-/m0/s1
InChIKeyZQCQOVYXIURIFK-JTQLQIEISA-N
XLogP1.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
methyl 3-[2-(diethylamino)propylsulfamoyl]-4-methylbenzoate
CID 42960032
methyl 3-[(2-amino-1-cyclopentylethyl)sulfamoyl]-4-methylbenzoate
CID 120584848
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850
N-(1-methoxypropan-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 132702510
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate (CID 39999060) is methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate is COC[C@H](C)NS(=O)(=O)c1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate?
The InChIKey is ZQCQOVYXIURIFK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9-5-6-11(13(15)19-4)7-12(9)20(16,17)14-10(2)8-18-3/h5-7,10,14H,8H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate?
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate has a molecular weight of 301.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 39999060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).