ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C25H26ClN3O5S — CID 87230277

IUPACethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(C(=O)N(Cl)c4ccccc4)cccc23)CC1
InChIInChI=1S/C25H26ClN3O5S/c1-2-34-25(31)28-16-14-18(15-17-28)27-35(32,33)23-13-7-10-20-21(23)11-6-12-22(20)24(30)29(26)19-8-4-3-5-9-19/h3-13,18,27H,2,14-17H2,1H3
InChIKeyNPUIYRAQLWLWSN-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.54
Rot. Bonds6

About ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 87230277) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID87230277
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Nameethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(C(=O)N(Cl)c4ccccc4)cccc23)CC1
InChIInChI=1S/C25H26ClN3O5S/c1-2-34-25(31)28-16-14-18(15-17-28)27-35(32,33)23-13-7-10-20-21(23)11-6-12-22(20)24(30)29(26)19-8-4-3-5-9-19/h3-13,18,27H,2,14-17H2,1H3
InChIKeyNPUIYRAQLWLWSN-UHFFFAOYSA-N
XLogP4.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998672
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 90718698
5-[(1-butanoylpiperidin-4-yl)sulfamoyl]naphthalene-1-carboxylic acid
CID 69009615
ethyl 4-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998354
ethyl 4-[[4-[(2-cyanobenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656408
ethyl 4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998248
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
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656319
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 30923060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 87230277) is ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(C(=O)N(Cl)c4ccccc4)cccc23)CC1.
What is the InChIKey of ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is NPUIYRAQLWLWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-2-34-25(31)28-16-14-18(15-17-28)27-35(32,33)23-13-7-10-20-21(23)11-6-12-22(20)24(30)29(26)19-8-4-3-5-9-19/h3-13,18,27H,2,14-17H2,1H3.
What are the key properties of ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 516.02 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 87230277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).