N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide

C23H22ClF3N2O4S — CID 10207929

IUPACN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C23H22ClF3N2O4S/c1-29(2)13-14-32-22-15-16(7-12-20(22)24)28-34(30,31)18-10-8-17(9-11-18)33-21-6-4-3-5-19(21)23(25,26)27/h3-12,15,28H,13-14H2,1-2H3
InChIKeyIQKRLWFRHMMYBE-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.89
Rot. Bonds9

About N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide

N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 10207929) has the molecular formula C23H22ClF3N2O4S and a molecular weight of 514.95 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID10207929
Molecular FormulaC23H22ClF3N2O4S
Molecular Weight514.95 g/mol
Exact Mass514.09
IUPAC NameN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C23H22ClF3N2O4S/c1-29(2)13-14-32-22-15-16(7-12-20(22)24)28-34(30,31)18-10-8-17(9-11-18)33-21-6-4-3-5-19(21)23(25,26)27/h3-12,15,28H,13-14H2,1-2H3
InChIKeyIQKRLWFRHMMYBE-UHFFFAOYSA-N
XLogP5.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 10207929) is N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide is CN(C)CCOc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3C(F)(F)F)cc2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is IQKRLWFRHMMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4S/c1-29(2)13-14-32-22-15-16(7-12-20(22)24)28-34(30,31)18-10-8-17(9-11-18)33-21-6-4-3-5-19(21)23(25,26)27/h3-12,15,28H,13-14H2,1-2H3.
What are the key properties of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 514.95 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 10207929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).