N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide

C21H17Cl3N2O3S — CID 130431448

IUPACN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3N2O3S/c22-16-10-18(23)20(19(24)11-16)21(27)25-12-14-6-8-15(9-7-14)13-26-30(28,29)17-4-2-1-3-5-17/h1-11,26H,12-13H2,(H,25,27)
InChIKeyKGUKYLGBKJTXEP-UHFFFAOYSA-N
MW483.80 g/mol
LogP5.06
Rot. Bonds7

About N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide

N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide (PubChem CID 130431448) has the molecular formula C21H17Cl3N2O3S and a molecular weight of 483.80 g/mol. Its IUPAC name is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide
PubChem CID130431448
Molecular FormulaC21H17Cl3N2O3S
Molecular Weight483.80 g/mol
Exact Mass482.00
IUPAC NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3N2O3S/c22-16-10-18(23)20(19(24)11-16)21(27)25-12-14-6-8-15(9-7-14)13-26-30(28,29)17-4-2-1-3-5-17/h1-11,26H,12-13H2,(H,25,27)
InChIKeyKGUKYLGBKJTXEP-UHFFFAOYSA-N
XLogP5.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.80
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide?
The IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide (CID 130431448) is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide.
What is the SMILES notation for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide?
The canonical SMILES for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide?
The InChIKey is KGUKYLGBKJTXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O3S/c22-16-10-18(23)20(19(24)11-16)21(27)25-12-14-6-8-15(9-7-14)13-26-30(28,29)17-4-2-1-3-5-17/h1-11,26H,12-13H2,(H,25,27).
What are the key properties of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide?
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide has a molecular weight of 483.80 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2,4,6-trichlorobenzamide is sourced from PubChem (CID 130431448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).