2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide

C13H19Cl2NO4S — CID 103875890

IUPAC2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
SMILESCOCC(O)CCNS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl
InChIInChI=1S/C13H19Cl2NO4S/c1-8-6-11(14)9(2)13(12(8)15)21(18,19)16-5-4-10(17)7-20-3/h6,10,16-17H,4-5,7H2,1-3H3
InChIKeyJUYSTVHFKVBUIJ-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.29
Rot. Bonds7

About 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide

2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide (PubChem CID 103875890) has the molecular formula C13H19Cl2NO4S and a molecular weight of 356.27 g/mol. Its IUPAC name is 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
PubChem CID103875890
Molecular FormulaC13H19Cl2NO4S
Molecular Weight356.27 g/mol
Exact Mass355.04
IUPAC Name2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
SMILESCOCC(O)CCNS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl
InChIInChI=1S/C13H19Cl2NO4S/c1-8-6-11(14)9(2)13(12(8)15)21(18,19)16-5-4-10(17)7-20-3/h6,10,16-17H,4-5,7H2,1-3H3
InChIKeyJUYSTVHFKVBUIJ-UHFFFAOYSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-2,6-dimethylbenzenesulfonamide
CID 106150803
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)thiophene-3-sulfonamide
CID 113343427
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 103875907
5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106242638
3-[(3-hydroxy-4-methoxybutyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 106244525
4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81067188
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
CID 60661414
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
1-ethyl-N-(3-hydroxy-4-methoxybutyl)imidazole-4-sulfonamide
CID 113343424

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide (CID 103875890) is 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide is COCC(O)CCNS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl.
What is the InChIKey of 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
The InChIKey is JUYSTVHFKVBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO4S/c1-8-6-11(14)9(2)13(12(8)15)21(18,19)16-5-4-10(17)7-20-3/h6,10,16-17H,4-5,7H2,1-3H3.
What are the key properties of 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide has a molecular weight of 356.27 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 103875890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).