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

C20H14Cl3F3N2O3S — CID 171344003

IUPACN-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1CNc1cc(Cl)c(Cl)c(Cl)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H14Cl3F3N2O3S/c21-16-8-13(9-17(22)19(16)23)27-11-12-4-1-2-7-18(12)28-32(29,30)15-6-3-5-14(10-15)31-20(24,25)26/h1-10,27-28H,11H2
InChIKeyWXQBUFDKNJWMJB-UHFFFAOYSA-N
MW525.76 g/mol
LogP6.96
Rot. Bonds7

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

N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 171344003) has the molecular formula C20H14Cl3F3N2O3S and a molecular weight of 525.76 g/mol. Its IUPAC name is N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID171344003
Molecular FormulaC20H14Cl3F3N2O3S
Molecular Weight525.76 g/mol
Exact Mass523.97
IUPAC NameN-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1CNc1cc(Cl)c(Cl)c(Cl)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H14Cl3F3N2O3S/c21-16-8-13(9-17(22)19(16)23)27-11-12-4-1-2-7-18(12)28-32(29,30)15-6-3-5-14(10-15)31-20(24,25)26/h1-10,27-28H,11H2
InChIKeyWXQBUFDKNJWMJB-UHFFFAOYSA-N
XLogP6.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)benzenesulfonamide
CID 171342349
3-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78845439
N-(2,4-dichlorophenyl)-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 135379015
N-(2,5-dimethylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31669223
N-[2-methyl-3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]acetamide
CID 86922473
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662739
N-(3-fluoro-4-pyridinyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 122135835
N-(3,5-dimethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 46102118
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
2,2-dimethyl-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 24662948
N-(3-oxo-1,2-dihydroisoindol-4-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 25484304

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 171344003) is N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccccc1CNc1cc(Cl)c(Cl)c(Cl)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WXQBUFDKNJWMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2O3S/c21-16-8-13(9-17(22)19(16)23)27-11-12-4-1-2-7-18(12)28-32(29,30)15-6-3-5-14(10-15)31-20(24,25)26/h1-10,27-28H,11H2.
What are the key properties of N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 525.76 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4,5-trichloroanilino)methyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 171344003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).