ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C27H31N3O5S — CID 59656319

IUPACethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)ccc3C)c3ccccc23)CC1
InChIInChI=1S/C27H31N3O5S/c1-4-35-27(32)30-15-13-20(14-16-30)29-36(33,34)25-12-11-24(21-7-5-6-8-22(21)25)28-26(31)23-17-18(2)9-10-19(23)3/h5-12,17,20,29H,4,13-16H2,1-3H3,(H,28,31)
InChIKeyAFMIJJAVEROOPK-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.61
Rot. Bonds6

About ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59656319) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59656319
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nameethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)ccc3C)c3ccccc23)CC1
InChIInChI=1S/C27H31N3O5S/c1-4-35-27(32)30-15-13-20(14-16-30)29-36(33,34)25-12-11-24(21-7-5-6-8-22(21)25)28-26(31)23-17-18(2)9-10-19(23)3/h5-12,17,20,29H,4,13-16H2,1-3H3,(H,28,31)
InChIKeyAFMIJJAVEROOPK-UHFFFAOYSA-N
XLogP4.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-[(2-cyanobenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656408
ethyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 10345358
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 86594776
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
N-[4-[[1-(2-amino-2-cyclohexylacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66998594
methyl 4-[(2,4-dimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821783
2-methyl-N-[4-[[1-(pyrrolidine-1-carboximidoyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 59656510
ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656535
ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 59656319) is ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)ccc3C)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is AFMIJJAVEROOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-35-27(32)30-15-13-20(14-16-30)29-36(33,34)25-12-11-24(21-7-5-6-8-22(21)25)28-26(31)23-17-18(2)9-10-19(23)3/h5-12,17,20,29H,4,13-16H2,1-3H3,(H,28,31).
What are the key properties of ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59656319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).