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

C28H24N2O12S3 — CID 177259699

IUPACN-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NC3CCS(=O)(=O)C3)C4=O)cc2C1=O
InChIInChI=1S/C28H24N2O12S3/c31-23-17-3-1-15(9-19(17)25(33)21(23)27(35)29-13-5-7-43(37,38)11-13)45(41,42)16-2-4-18-20(10-16)26(34)22(24(18)32)28(36)30-14-6-8-44(39,40)12-14/h1-4,9-10,13-14,21-22H,5-8,11-12H2,(H,29,35)(H,30,36)
InChIKeyPONDVJKFLDSWRF-UHFFFAOYSA-N
MW676.70 g/mol
LogP-0.88
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide (PubChem CID 177259699) has the molecular formula C28H24N2O12S3 and a molecular weight of 676.70 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
PubChem CID177259699
Molecular FormulaC28H24N2O12S3
Molecular Weight676.70 g/mol
Exact Mass676.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NC3CCS(=O)(=O)C3)C4=O)cc2C1=O
InChIInChI=1S/C28H24N2O12S3/c31-23-17-3-1-15(9-19(17)25(33)21(23)27(35)29-13-5-7-43(37,38)11-13)45(41,42)16-2-4-18-20(10-16)26(34)22(24(18)32)28(36)30-14-6-8-44(39,40)12-14/h1-4,9-10,13-14,21-22H,5-8,11-12H2,(H,29,35)(H,30,36)
InChIKeyPONDVJKFLDSWRF-UHFFFAOYSA-N
XLogP-0.88
TPSA228.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide (CID 177259699) is N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NC3CCS(=O)(=O)C3)C4=O)cc2C1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The InChIKey is PONDVJKFLDSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O12S3/c31-23-17-3-1-15(9-19(17)25(33)21(23)27(35)29-13-5-7-43(37,38)11-13)45(41,42)16-2-4-18-20(10-16)26(34)22(24(18)32)28(36)30-14-6-8-44(39,40)12-14/h1-4,9-10,13-14,21-22H,5-8,11-12H2,(H,29,35)(H,30,36).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide has a molecular weight of 676.70 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide is sourced from PubChem (CID 177259699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).