3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid

C13H18BrNO5S — CID 81480058

IUPAC3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C13H18BrNO5S/c1-7(2)11(6-16)15-21(19,20)12-5-9(13(17)18)4-10(14)8(12)3/h4-5,7,11,15-16H,6H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyMHUPLXIBNAUUSF-LLVKDONJSA-N
MW380.26 g/mol
LogP1.75
Rot. Bonds6

About 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid

3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 81480058) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
PubChem CID81480058
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C13H18BrNO5S/c1-7(2)11(6-16)15-21(19,20)12-5-9(13(17)18)4-10(14)8(12)3/h4-5,7,11,15-16H,6H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyMHUPLXIBNAUUSF-LLVKDONJSA-N
XLogP1.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid (CID 81480058) is 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N[C@H](CO)C(C)C.
What is the InChIKey of 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is MHUPLXIBNAUUSF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-7(2)11(6-16)15-21(19,20)12-5-9(13(17)18)4-10(14)8(12)3/h4-5,7,11,15-16H,6H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81480058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).