4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide

C15H8Cl4N2O4S — CID 71602476

IUPAC4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C15H8Cl4N2O4S/c16-10-8-9(11(17)13(19)12(10)18)15(23)21(14(8)22)5-6-1-3-7(4-2-6)26(20,24)25/h1-4H,5H2,(H2,20,24,25)
InChIKeyQANGVWSVBMPVJM-UHFFFAOYSA-N
MW454.12 g/mol
LogP3.74
Rot. Bonds3

About 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide

4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide (PubChem CID 71602476) has the molecular formula C15H8Cl4N2O4S and a molecular weight of 454.12 g/mol. Its IUPAC name is 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
PubChem CID71602476
Molecular FormulaC15H8Cl4N2O4S
Molecular Weight454.12 g/mol
Exact Mass451.90
IUPAC Name4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C15H8Cl4N2O4S/c16-10-8-9(11(17)13(19)12(10)18)15(23)21(14(8)22)5-6-1-3-7(4-2-6)26(20,24)25/h1-4H,5H2,(H2,20,24,25)
InChIKeyQANGVWSVBMPVJM-UHFFFAOYSA-N
XLogP3.74
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.12
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide (CID 71602476) is 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
The InChIKey is QANGVWSVBMPVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl4N2O4S/c16-10-8-9(11(17)13(19)12(10)18)15(23)21(14(8)22)5-6-1-3-7(4-2-6)26(20,24)25/h1-4H,5H2,(H2,20,24,25).
What are the key properties of 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide has a molecular weight of 454.12 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71602476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).