N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C28H21NO6S2 — CID 11800375

IUPACN-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H21NO6S2/c1-18-7-12-21(13-8-18)36(32,33)29(37(34,35)22-14-9-19(2)10-15-22)20-11-16-24-23-5-3-4-6-25(23)27(30)28(31)26(24)17-20/h3-17H,1-2H3
InChIKeyDVCHBDGKUCTIEM-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.93
Rot. Bonds5

About N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 11800375) has the molecular formula C28H21NO6S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID11800375
Molecular FormulaC28H21NO6S2
Molecular Weight531.61 g/mol
Exact Mass531.08
IUPAC NameN-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H21NO6S2/c1-18-7-12-21(13-8-18)36(32,33)29(37(34,35)22-14-9-19(2)10-15-22)20-11-16-24-23-5-3-4-6-25(23)27(30)28(31)26(24)17-20/h3-17H,1-2H3
InChIKeyDVCHBDGKUCTIEM-UHFFFAOYSA-N
XLogP4.93
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 11800375) is N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is DVCHBDGKUCTIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6S2/c1-18-7-12-21(13-8-18)36(32,33)29(37(34,35)22-14-9-19(2)10-15-22)20-11-16-24-23-5-3-4-6-25(23)27(30)28(31)26(24)17-20/h3-17H,1-2H3.
What are the key properties of N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 531.61 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxophenanthren-2-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 11800375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).