N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C20H14Cl3F3N2O2S — CID 171342349

IUPACN-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1CNc1cc(Cl)c(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14Cl3F3N2O2S/c21-16-9-14(10-17(22)19(16)23)27-11-12-4-1-2-7-18(12)28-31(29,30)15-6-3-5-13(8-15)20(24,25)26/h1-10,27-28H,11H2
InChIKeyLDQUAQOMVABTNT-UHFFFAOYSA-N
MW509.76 g/mol
LogP7.08
Rot. Bonds6

About N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 171342349) has the molecular formula C20H14Cl3F3N2O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID171342349
Molecular FormulaC20H14Cl3F3N2O2S
Molecular Weight509.76 g/mol
Exact Mass507.98
IUPAC NameN-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1CNc1cc(Cl)c(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14Cl3F3N2O2S/c21-16-9-14(10-17(22)19(16)23)27-11-12-4-1-2-7-18(12)28-31(29,30)15-6-3-5-13(8-15)20(24,25)26/h1-10,27-28H,11H2
InChIKeyLDQUAQOMVABTNT-UHFFFAOYSA-N
XLogP7.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 171344003
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175722965
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
N-(2-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536163
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 26593108
N-(2-methylsulfinylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536122
1-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 102563728
N-benzhydryl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 2333973
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
N-(2-prop-2-enylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536162
N-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3851411

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 171342349) is N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccccc1CNc1cc(Cl)c(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LDQUAQOMVABTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2O2S/c21-16-9-14(10-17(22)19(16)23)27-11-12-4-1-2-7-18(12)28-31(29,30)15-6-3-5-13(8-15)20(24,25)26/h1-10,27-28H,11H2.
What are the key properties of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 509.76 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 171342349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).