N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide

C34H24N2O8S — CID 163236762

IUPACN-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
SMILESCc1ccccc1NC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)Nc3ccccc3C)C4=O)cc2C1=O
InChIInChI=1S/C34H24N2O8S/c1-17-7-3-5-9-25(17)35-33(41)27-29(37)21-13-11-19(15-23(21)31(27)39)45(43,44)20-12-14-22-24(16-20)32(40)28(30(22)38)34(42)36-26-10-6-4-8-18(26)2/h3-16,27-28H,1-2H3,(H,35,41)(H,36,42)
InChIKeyBPNQRAGUOOPFNL-UHFFFAOYSA-N
MW620.64 g/mol
LogP4.40
Rot. Bonds6

About N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide

N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide (PubChem CID 163236762) has the molecular formula C34H24N2O8S and a molecular weight of 620.64 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
PubChem CID163236762
Molecular FormulaC34H24N2O8S
Molecular Weight620.64 g/mol
Exact Mass620.13
IUPAC NameN-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
SMILESCc1ccccc1NC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)Nc3ccccc3C)C4=O)cc2C1=O
InChIInChI=1S/C34H24N2O8S/c1-17-7-3-5-9-25(17)35-33(41)27-29(37)21-13-11-19(15-23(21)31(27)39)45(43,44)20-12-14-22-24(16-20)32(40)28(30(22)38)34(42)36-26-10-6-4-8-18(26)2/h3-16,27-28H,1-2H3,(H,35,41)(H,36,42)
InChIKeyBPNQRAGUOOPFNL-UHFFFAOYSA-N
XLogP4.40
TPSA160.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide (CID 163236762) is N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide is Cc1ccccc1NC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)Nc3ccccc3C)C4=O)cc2C1=O.
What is the InChIKey of N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The InChIKey is BPNQRAGUOOPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O8S/c1-17-7-3-5-9-25(17)35-33(41)27-29(37)21-13-11-19(15-23(21)31(27)39)45(43,44)20-12-14-22-24(16-20)32(40)28(30(22)38)34(42)36-26-10-6-4-8-18(26)2/h3-16,27-28H,1-2H3,(H,35,41)(H,36,42).
What are the key properties of N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide has a molecular weight of 620.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide is sourced from PubChem (CID 163236762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).