N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide

C15H10Cl5NO3S — CID 599621

IUPACN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide
SMILESO=C(NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10Cl5NO3S/c16-9-6-7-11(12(17)8-9)13(22)21-14(15(18,19)20)25(23,24)10-4-2-1-3-5-10/h1-8,14H,(H,21,22)
InChIKeyBNGFGOJWBKAICQ-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.89
Rot. Bonds4

About N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide

N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide (PubChem CID 599621) has the molecular formula C15H10Cl5NO3S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide
PubChem CID599621
Molecular FormulaC15H10Cl5NO3S
Molecular Weight461.58 g/mol
Exact Mass458.88
IUPAC NameN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide
SMILESO=C(NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10Cl5NO3S/c16-9-6-7-11(12(17)8-9)13(22)21-14(15(18,19)20)25(23,24)10-4-2-1-3-5-10/h1-8,14H,(H,21,22)
InChIKeyBNGFGOJWBKAICQ-UHFFFAOYSA-N
XLogP4.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide (CID 599621) is N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide is O=C(NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide?
The InChIKey is BNGFGOJWBKAICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl5NO3S/c16-9-6-7-11(12(17)8-9)13(22)21-14(15(18,19)20)25(23,24)10-4-2-1-3-5-10/h1-8,14H,(H,21,22).
What are the key properties of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide?
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide has a molecular weight of 461.58 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 599621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).