N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide

C23H20ClF4NO3S — CID 123304968

IUPACN-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN(c1cccc(OCCc2c(F)cccc2Cl)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF4NO3S/c1-2-29(33(30,31)19-9-3-6-16(14-19)23(26,27)28)17-7-4-8-18(15-17)32-13-12-20-21(24)10-5-11-22(20)25/h3-11,14-15H,2,12-13H2,1H3
InChIKeyKEKBZIGKAWKVKB-UHFFFAOYSA-N
MW501.93 g/mol
LogP6.33
Rot. Bonds8

About N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide

N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 123304968) has the molecular formula C23H20ClF4NO3S and a molecular weight of 501.93 g/mol. Its IUPAC name is N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID123304968
Molecular FormulaC23H20ClF4NO3S
Molecular Weight501.93 g/mol
Exact Mass501.08
IUPAC NameN-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN(c1cccc(OCCc2c(F)cccc2Cl)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF4NO3S/c1-2-29(33(30,31)19-9-3-6-16(14-19)23(26,27)28)17-7-4-8-18(15-17)32-13-12-20-21(24)10-5-11-22(20)25/h3-11,14-15H,2,12-13H2,1H3
InChIKeyKEKBZIGKAWKVKB-UHFFFAOYSA-N
XLogP6.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-[3-(2-phenylethoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 123979056
N-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 130192950
N-(3-bromophenyl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 123900424
N-[3-[1-(2-chlorophenoxy)ethyl]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 130192949
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
N-ethyl-N-(3-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3835730
N-[3-(cyclohexyloxymethyl)phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 123764339
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848
ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 52689632
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 2993847
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 39795004

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide (CID 123304968) is N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide is CCN(c1cccc(OCCc2c(F)cccc2Cl)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KEKBZIGKAWKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4NO3S/c1-2-29(33(30,31)19-9-3-6-16(14-19)23(26,27)28)17-7-4-8-18(15-17)32-13-12-20-21(24)10-5-11-22(20)25/h3-11,14-15H,2,12-13H2,1H3.
What are the key properties of N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.93 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chloro-6-fluorophenyl)ethoxy]phenyl]-N-ethyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123304968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).