N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

C22H16Cl2F3NO2S2 — CID 152959886

IUPACN-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(CC(=S)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16Cl2F3NO2S2/c23-17-11-18(24)13-19(12-17)28-32(29,30)21-6-4-14(5-7-21)9-20(31)10-15-2-1-3-16(8-15)22(25,26)27/h1-8,11-13,28H,9-10H2
InChIKeyUQIUQOKAEBGKRK-UHFFFAOYSA-N
MW518.41 g/mol
LogP6.97
Rot. Bonds7

About N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (PubChem CID 152959886) has the molecular formula C22H16Cl2F3NO2S2 and a molecular weight of 518.41 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
PubChem CID152959886
Molecular FormulaC22H16Cl2F3NO2S2
Molecular Weight518.41 g/mol
Exact Mass517.00
IUPAC NameN-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(CC(=S)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16Cl2F3NO2S2/c23-17-11-18(24)13-19(12-17)28-32(29,30)21-6-4-14(5-7-21)9-20(31)10-15-2-1-3-16(8-15)22(25,26)27/h1-8,11-13,28H,9-10H2
InChIKeyUQIUQOKAEBGKRK-UHFFFAOYSA-N
XLogP6.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 158357172
N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 159911665
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55865488
4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
CID 147069506
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanoate
CID 9235026
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
4-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774180
4-(phenylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2105846
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (CID 152959886) is N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(CC(=S)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The InChIKey is UQIUQOKAEBGKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO2S2/c23-17-11-18(24)13-19(12-17)28-32(29,30)21-6-4-14(5-7-21)9-20(31)10-15-2-1-3-16(8-15)22(25,26)27/h1-8,11-13,28H,9-10H2.
What are the key properties of N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide has a molecular weight of 518.41 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 152959886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).