ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C27H31N3O5S — CID 66998672

IUPACethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(C(=O)N(C)c4cccc(C)c4)cccc23)CC1
InChIInChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-14-20(15-17-30)28-36(33,34)25-13-7-10-22-23(25)11-6-12-24(22)26(31)29(3)21-9-5-8-19(2)18-21/h5-13,18,20,28H,4,14-17H2,1-3H3
InChIKeyNRLFBMFIBTTZRW-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.32
Rot. Bonds6

About ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 66998672) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID66998672
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nameethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(C(=O)N(C)c4cccc(C)c4)cccc23)CC1
InChIInChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-14-20(15-17-30)28-36(33,34)25-13-7-10-22-23(25)11-6-12-24(22)26(31)29(3)21-9-5-8-19(2)18-21/h5-13,18,20,28H,4,14-17H2,1-3H3
InChIKeyNRLFBMFIBTTZRW-UHFFFAOYSA-N
XLogP4.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998354
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-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
5-[(1-butanoylpiperidin-4-yl)sulfamoyl]naphthalene-1-carboxylic acid
CID 69009615
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-[(2,4,6-trimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945533
ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 30923060
methyl 4-[(2,4-dimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 66998672) is ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(C(=O)N(C)c4cccc(C)c4)cccc23)CC1.
What is the InChIKey of ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is NRLFBMFIBTTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-14-20(15-17-30)28-36(33,34)25-13-7-10-22-23(25)11-6-12-24(22)26(31)29(3)21-9-5-8-19(2)18-21/h5-13,18,20,28H,4,14-17H2,1-3H3.
What are the key properties of ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 66998672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).