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

C27H31N3O5S — CID 59656310

IUPACethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)[C@H](C)C1
InChIInChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-15-23(19(3)17-30)29-36(33,34)25-14-13-24(21-11-7-8-12-22(21)25)28-26(31)20-10-6-5-9-18(20)2/h5-14,19,23,29H,4,15-17H2,1-3H3,(H,28,31)/t19-,23-/m1/s1
InChIKeyZIOCSXNTHJDZSC-AUSIDOKSSA-N
MW509.63 g/mol
LogP4.55
Rot. Bonds6

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

ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59656310) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59656310
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nameethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)[C@H](C)C1
InChIInChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-15-23(19(3)17-30)29-36(33,34)25-14-13-24(21-11-7-8-12-22(21)25)28-26(31)20-10-6-5-9-18(20)2/h5-14,19,23,29H,4,15-17H2,1-3H3,(H,28,31)/t19-,23-/m1/s1
InChIKeyZIOCSXNTHJDZSC-AUSIDOKSSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 86594776
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71033142
N-[5-[[1-[(2S)-2-aminopropanoyl]-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66997710
ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 66997881
2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 66998053
ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate
CID 66997930
(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998687
N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
CID 159257922
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656319
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 59656310) is ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)[C@H](C)C1.
What is the InChIKey of ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is ZIOCSXNTHJDZSC-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-15-23(19(3)17-30)29-36(33,34)25-14-13-24(21-11-7-8-12-22(21)25)28-26(31)20-10-6-5-9-18(20)2/h5-14,19,23,29H,4,15-17H2,1-3H3,(H,28,31)/t19-,23-/m1/s1.
What are the key properties of ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59656310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).