3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid

C13H20N2O5S — CID 99977847

IUPAC3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO
InChIInChI=1S/C13H20N2O5S/c1-3-9(2)15-21(19,20)12-8-10(13(17)18)4-5-11(12)14-6-7-16/h4-5,8-9,14-16H,3,6-7H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyDXHZQVKLIFTUSA-SECBINFHSA-N
MW316.38 g/mol
LogP0.87
Rot. Bonds8

About 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid

3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid (PubChem CID 99977847) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
PubChem CID99977847
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO
InChIInChI=1S/C13H20N2O5S/c1-3-9(2)15-21(19,20)12-8-10(13(17)18)4-5-11(12)14-6-7-16/h4-5,8-9,14-16H,3,6-7H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyDXHZQVKLIFTUSA-SECBINFHSA-N
XLogP0.87
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid with MolForge

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Related Compounds

4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
3-(ethylsulfamoyl)-4-(2-hydroxyethylamino)benzoic acid
CID 99977266
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid?
The IUPAC name of 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid (CID 99977847) is 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid.
What is the SMILES notation for 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid?
The canonical SMILES for 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid is CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO.
What is the InChIKey of 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid?
The InChIKey is DXHZQVKLIFTUSA-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-9(2)15-21(19,20)12-8-10(13(17)18)4-5-11(12)14-6-7-16/h4-5,8-9,14-16H,3,6-7H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid?
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid is sourced from PubChem (CID 99977847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).