5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid

C12H17NO6S — CID 43498968

IUPAC5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
SMILESCCC(CO)NS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C12H17NO6S/c1-3-8(7-14)13-20(17,18)9-4-5-11(19-2)10(6-9)12(15)16/h4-6,8,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyQBCPVHDFCNPPMZ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.44
Rot. Bonds7

About 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid

5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid (PubChem CID 43498968) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
PubChem CID43498968
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
SMILESCCC(CO)NS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C12H17NO6S/c1-3-8(7-14)13-20(17,18)9-4-5-11(19-2)10(6-9)12(15)16/h4-6,8,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyQBCPVHDFCNPPMZ-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

N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-methoxybenzamide
CID 65314128
N-[5-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 104981838
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
3,4-diethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501581

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid (CID 43498968) is 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid is CCC(CO)NS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid?
The InChIKey is QBCPVHDFCNPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-3-8(7-14)13-20(17,18)9-4-5-11(19-2)10(6-9)12(15)16/h4-6,8,13-14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid?
5-(1-hydroxybutan-2-ylsulfamoyl)-2-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 5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 43498968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).