1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide

C26H20ClN3O3S — CID 170448981

IUPAC1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
SMILESO=C1CC(=O)N(c2ccc(NS(=O)Cc3ccccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C26H20ClN3O3S/c27-22-8-4-2-6-18(22)16-34(33)29-19-10-12-20(13-11-19)30-23-14-9-17-5-1-3-7-21(17)26(23)28-24(31)15-25(30)32/h1-14,29H,15-16H2,(H,28,31)
InChIKeyPWZLFYKKGYMVAR-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.78
Rot. Bonds5

About 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide

1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide (PubChem CID 170448981) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
PubChem CID170448981
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
SMILESO=C1CC(=O)N(c2ccc(NS(=O)Cc3ccccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C26H20ClN3O3S/c27-22-8-4-2-6-18(22)16-34(33)29-19-10-12-20(13-11-19)30-23-14-9-17-5-1-3-7-21(17)26(23)28-24(31)15-25(30)32/h1-14,29H,15-16H2,(H,28,31)
InChIKeyPWZLFYKKGYMVAR-UHFFFAOYSA-N
XLogP5.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide (CID 170448981) is 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide is O=C1CC(=O)N(c2ccc(NS(=O)Cc3ccccc3Cl)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide?
The InChIKey is PWZLFYKKGYMVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c27-22-8-4-2-6-18(22)16-34(33)29-19-10-12-20(13-11-19)30-23-14-9-17-5-1-3-7-21(17)26(23)28-24(31)15-25(30)32/h1-14,29H,15-16H2,(H,28,31).
What are the key properties of 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide?
1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide has a molecular weight of 489.98 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 170448981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).