3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid

C12H17NO6S — CID 43416589

IUPAC3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
SMILESCCC(CO)NS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H17NO6S/c1-3-9(7-14)13-20(17,18)11-6-8(12(15)16)4-5-10(11)19-2/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyFPHSRZZDVYEKTD-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.44
Rot. Bonds7

About 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid

3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 43416589) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
PubChem CID43416589
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
SMILESCCC(CO)NS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H17NO6S/c1-3-9(7-14)13-20(17,18)11-6-8(12(15)16)4-5-10(11)19-2/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyFPHSRZZDVYEKTD-UHFFFAOYSA-N
XLogP0.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
CID 106224220
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081166
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081165

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid (CID 43416589) is 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid is CCC(CO)NS(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is FPHSRZZDVYEKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-3-9(7-14)13-20(17,18)11-6-8(12(15)16)4-5-10(11)19-2/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid?
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 43416589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).