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

C28H28N2O10S — CID 163236487

IUPACN-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
SMILESCOCCCNC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NCCCOC)C4=O)cc2C1=O
InChIInChI=1S/C28H28N2O10S/c1-39-11-3-9-29-27(35)21-23(31)17-7-5-15(13-19(17)25(21)33)41(37,38)16-6-8-18-20(14-16)26(34)22(24(18)32)28(36)30-10-4-12-40-2/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyOIRBDGWRDPHKBU-UHFFFAOYSA-N
MW584.60 g/mol
LogP0.82
Rot. Bonds12

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

N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide (PubChem CID 163236487) has the molecular formula C28H28N2O10S and a molecular weight of 584.60 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
PubChem CID163236487
Molecular FormulaC28H28N2O10S
Molecular Weight584.60 g/mol
Exact Mass584.15
IUPAC NameN-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
SMILESCOCCCNC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NCCCOC)C4=O)cc2C1=O
InChIInChI=1S/C28H28N2O10S/c1-39-11-3-9-29-27(35)21-23(31)17-7-5-15(13-19(17)25(21)33)41(37,38)16-6-8-18-20(14-16)26(34)22(24(18)32)28(36)30-10-4-12-40-2/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyOIRBDGWRDPHKBU-UHFFFAOYSA-N
XLogP0.82
TPSA179.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 113003339
1-(2,5-dichlorophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2187606
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate
CID 91529077
1-(4-bromophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2295277
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367662
N-(3-methoxypropyl)cyclopropanecarboxamide
CID 5052597
N-(3-methoxypropyl)-2-[(1-oxo-2,3-dihydroinden-5-yl)oxy]acetamide
CID 104986087
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
N-(3-methoxypropyl)-2-(4-methylsulfonylanilino)acetamide
CID 60652870
3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate
CID 22180524
N-(3-methoxypropyl)-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 55953433

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide (CID 163236487) is N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide is COCCCNC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NCCCOC)C4=O)cc2C1=O.
What is the InChIKey of N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
The InChIKey is OIRBDGWRDPHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O10S/c1-39-11-3-9-29-27(35)21-23(31)17-7-5-15(13-19(17)25(21)33)41(37,38)16-6-8-18-20(14-16)26(34)22(24(18)32)28(36)30-10-4-12-40-2/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3,(H,29,35)(H,30,36).
What are the key properties of N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide?
N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 0.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-[2-(3-methoxypropylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide is sourced from PubChem (CID 163236487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).