2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide

C16H16Cl4N2O3S — CID 70033242

IUPAC2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Cl
InChIInChI=1S/C16H16Cl4N2O3S/c1-22(2)7-8-25-14-9-10(3-4-11(14)17)21-26(23,24)16-13(19)6-5-12(18)15(16)20/h3-6,9,21H,7-8H2,1-2H3
InChIKeyXJLJKCJISXQJEO-UHFFFAOYSA-N
MW458.19 g/mol
LogP5.04
Rot. Bonds7

About 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide

2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 70033242) has the molecular formula C16H16Cl4N2O3S and a molecular weight of 458.19 g/mol. Its IUPAC name is 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID70033242
Molecular FormulaC16H16Cl4N2O3S
Molecular Weight458.19 g/mol
Exact Mass455.96
IUPAC Name2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Cl
InChIInChI=1S/C16H16Cl4N2O3S/c1-22(2)7-8-25-14-9-10(3-4-11(14)17)21-26(23,24)16-13(19)6-5-12(18)15(16)20/h3-6,9,21H,7-8H2,1-2H3
InChIKeyXJLJKCJISXQJEO-UHFFFAOYSA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.19
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide (CID 70033242) is 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide is CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Cl.
What is the InChIKey of 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is XJLJKCJISXQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl4N2O3S/c1-22(2)7-8-25-14-9-10(3-4-11(14)17)21-26(23,24)16-13(19)6-5-12(18)15(16)20/h3-6,9,21H,7-8H2,1-2H3.
What are the key properties of 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide?
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 458.19 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 70033242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).