N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide

C17H19Cl2NO5S — CID 22095929

IUPACN-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide
SMILESCOc1c(Cl)c(O)c(Cl)c(OC)c1NS(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C17H19Cl2NO5S/c1-8-6-10(3)11(7-9(8)2)26(22,23)20-14-16(24-4)12(18)15(21)13(19)17(14)25-5/h6-7,20-21H,1-5H3
InChIKeyABKRGOKMRUVQNO-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.44
Rot. Bonds5

About N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide

N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide (PubChem CID 22095929) has the molecular formula C17H19Cl2NO5S and a molecular weight of 420.31 g/mol. Its IUPAC name is N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide
PubChem CID22095929
Molecular FormulaC17H19Cl2NO5S
Molecular Weight420.31 g/mol
Exact Mass419.04
IUPAC NameN-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide
SMILESCOc1c(Cl)c(O)c(Cl)c(OC)c1NS(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C17H19Cl2NO5S/c1-8-6-10(3)11(7-9(8)2)26(22,23)20-14-16(24-4)12(18)15(21)13(19)17(14)25-5/h6-7,20-21H,1-5H3
InChIKeyABKRGOKMRUVQNO-UHFFFAOYSA-N
XLogP4.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide (CID 22095929) is N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide is COc1c(Cl)c(O)c(Cl)c(OC)c1NS(=O)(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is ABKRGOKMRUVQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO5S/c1-8-6-10(3)11(7-9(8)2)26(22,23)20-14-16(24-4)12(18)15(21)13(19)17(14)25-5/h6-7,20-21H,1-5H3.
What are the key properties of N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide?
N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 420.31 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-hydroxy-2,6-dimethoxyphenyl)-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 22095929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).