methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate

C11H16N2O5S — CID 93081321

IUPACmethyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CO)c(N)c1
InChIInChI=1S/C11H16N2O5S/c1-7(6-14)13-19(16,17)10-4-3-8(5-9(10)12)11(15)18-2/h3-5,7,13-14H,6,12H2,1-2H3/t7-/m0/s1
InChIKeyRDGBWLKLBNPURM-ZETCQYMHSA-N
MW288.32 g/mol
LogP-0.29
Rot. Bonds5

About methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate

methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate (PubChem CID 93081321) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
PubChem CID93081321
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Namemethyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CO)c(N)c1
InChIInChI=1S/C11H16N2O5S/c1-7(6-14)13-19(16,17)10-4-3-8(5-9(10)12)11(15)18-2/h3-5,7,13-14H,6,12H2,1-2H3/t7-/m0/s1
InChIKeyRDGBWLKLBNPURM-ZETCQYMHSA-N
XLogP-0.29
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
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3-amino-4-(4-methylpentan-2-ylsulfamoyl)benzamide
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methyl 3-amino-4-methylsulfonylbenzoate
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methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
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methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
CID 81471128
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate (CID 93081321) is methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CO)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
The InChIKey is RDGBWLKLBNPURM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7(6-14)13-19(16,17)10-4-3-8(5-9(10)12)11(15)18-2/h3-5,7,13-14H,6,12H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate has a molecular weight of 288.32 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 93081321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).