4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid

C13H19NO5S — CID 102694697

IUPAC4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H19NO5S/c1-5-9(2)14(3)20(17,18)12-7-6-10(13(15)16)8-11(12)19-4/h6-9H,5H2,1-4H3,(H,15,16)
InChIKeyKKUMENGZDGQRSF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.81
Rot. Bonds6

About 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid

4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid (PubChem CID 102694697) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
PubChem CID102694697
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H19NO5S/c1-5-9(2)14(3)20(17,18)12-7-6-10(13(15)16)8-11(12)19-4/h6-9H,5H2,1-4H3,(H,15,16)
InChIKeyKKUMENGZDGQRSF-UHFFFAOYSA-N
XLogP1.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695383
3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102694750
4-(dicyclopropylsulfamoyl)-3-methoxybenzoic acid
CID 136570730
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
CID 102695497
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
4-(hydroxymethyl)-2-methoxy-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 102703965
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
4-amino-2-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 55135939

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid (CID 102694697) is 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid is CCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
The InChIKey is KKUMENGZDGQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-5-9(2)14(3)20(17,18)12-7-6-10(13(15)16)8-11(12)19-4/h6-9H,5H2,1-4H3,(H,15,16).
What are the key properties of 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid is sourced from PubChem (CID 102694697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).