ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C27H27N3O6S — CID 66998248

IUPACethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)c3ccccc23)CC1
InChIInChI=1S/C27H27N3O6S/c1-2-36-27(33)29-15-13-19(14-16-29)28-37(34,35)24-12-11-18(20-7-3-4-8-21(20)24)17-30-25(31)22-9-5-6-10-23(22)26(30)32/h3-12,19,28H,2,13-17H2,1H3
InChIKeyAUWLVWSCNOEWHS-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 66998248) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID66998248
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Nameethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)c3ccccc23)CC1
InChIInChI=1S/C27H27N3O6S/c1-2-36-27(33)29-15-13-19(14-16-29)28-37(34,35)24-12-11-18(20-7-3-4-8-21(20)24)17-30-25(31)22-9-5-6-10-23(22)26(30)32/h3-12,19,28H,2,13-17H2,1H3
InChIKeyAUWLVWSCNOEWHS-UHFFFAOYSA-N
XLogP3.54
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 10345358
ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656443
CID 157116422
CID 157116422
ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 87230277
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656319
ethyl 4-[[4-[(2-cyanobenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656408
ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate
CID 66997930
ethyl 4-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998672
ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 30923060
4-[[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]sulfonylamino]-N-methylpiperidine-1-carboxamide
CID 122390547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 66998248) is ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is AUWLVWSCNOEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-2-36-27(33)29-15-13-19(14-16-29)28-37(34,35)24-12-11-18(20-7-3-4-8-21(20)24)17-30-25(31)22-9-5-6-10-23(22)26(30)32/h3-12,19,28H,2,13-17H2,1H3.
What are the key properties of ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 66998248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).