3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide

C16H17Cl2FN2O3S — CID 10158290

IUPAC3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1Cl
InChIInChI=1S/C16H17Cl2FN2O3S/c1-21(2)7-8-24-16-9-11(3-5-13(16)17)20-25(22,23)12-4-6-15(19)14(18)10-12/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyJBPGHZQBBJNBPD-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.87
Rot. Bonds7

About 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 10158290) has the molecular formula C16H17Cl2FN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide
PubChem CID10158290
Molecular FormulaC16H17Cl2FN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.03
IUPAC Name3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1Cl
InChIInChI=1S/C16H17Cl2FN2O3S/c1-21(2)7-8-24-16-9-11(3-5-13(16)17)20-25(22,23)12-4-6-15(19)14(18)10-12/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyJBPGHZQBBJNBPD-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide (CID 10158290) is 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide is CN(C)CCOc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is JBPGHZQBBJNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FN2O3S/c1-21(2)7-8-24-16-9-11(3-5-13(16)17)20-25(22,23)12-4-6-15(19)14(18)10-12/h3-6,9-10,20H,7-8H2,1-2H3.
What are the key properties of 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 407.29 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 10158290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).