N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide

C28H24ClF3N2O3S — CID 59485820

IUPACN-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H24ClF3N2O3S/c1-19-5-15-26(16-6-19)38(35,36)33-18-27(20-3-2-4-21(17-20)28(30,31)32)34-23-9-13-25(14-10-23)37-24-11-7-22(29)8-12-24/h2-17,27,33-34H,18H2,1H3
InChIKeyKJSCKCWSCPFHDB-UHFFFAOYSA-N
MW561.03 g/mol
LogP7.59
Rot. Bonds9

About N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide

N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 59485820) has the molecular formula C28H24ClF3N2O3S and a molecular weight of 561.03 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID59485820
Molecular FormulaC28H24ClF3N2O3S
Molecular Weight561.03 g/mol
Exact Mass560.11
IUPAC NameN-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H24ClF3N2O3S/c1-19-5-15-26(16-6-19)38(35,36)33-18-27(20-3-2-4-21(17-20)28(30,31)32)34-23-9-13-25(14-10-23)37-24-11-7-22(29)8-12-24/h2-17,27,33-34H,18H2,1H3
InChIKeyKJSCKCWSCPFHDB-UHFFFAOYSA-N
XLogP7.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.03
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 51356051
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 142170744
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373112
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
N-[(2R)-2-anilino-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 71663028
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 163217185
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide (CID 59485820) is N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KJSCKCWSCPFHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O3S/c1-19-5-15-26(16-6-19)38(35,36)33-18-27(20-3-2-4-21(17-20)28(30,31)32)34-23-9-13-25(14-10-23)37-24-11-7-22(29)8-12-24/h2-17,27,33-34H,18H2,1H3.
What are the key properties of N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 561.03 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 59485820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).