5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid

C14H21NO5S — CID 64604818

IUPAC5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
SMILESCOCCC(C)NS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C14H21NO5S/c1-9-7-10(2)13(8-12(9)14(16)17)21(18,19)15-11(3)5-6-20-4/h7-8,11,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyXDVFPLISWOCJHV-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.70
Rot. Bonds7

About 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid

5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid (PubChem CID 64604818) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
PubChem CID64604818
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
SMILESCOCCC(C)NS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C14H21NO5S/c1-9-7-10(2)13(8-12(9)14(16)17)21(18,19)15-11(3)5-6-20-4/h7-8,11,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyXDVFPLISWOCJHV-UHFFFAOYSA-N
XLogP1.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 64604819
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43545490
3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581
5-bromo-4-(4-methoxybutan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 64604213
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
CID 82706185
5-[(2-methoxy-2-methylpropyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 104655119
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid (CID 64604818) is 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid is COCCC(C)NS(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid?
The InChIKey is XDVFPLISWOCJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9-7-10(2)13(8-12(9)14(16)17)21(18,19)15-11(3)5-6-20-4/h7-8,11,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid?
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 64604818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).