diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate

C29H33N3O7S — CID 86594776

IUPACdiethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C29H33N3O7S/c1-4-38-28(34)23-18-32(29(35)39-5-2)17-16-25(23)31-40(36,37)26-15-14-24(21-12-8-9-13-22(21)26)30-27(33)20-11-7-6-10-19(20)3/h6-15,23,25,31H,4-5,16-18H2,1-3H3,(H,30,33)/t23-,25-/m1/s1
InChIKeyJYGZWJRUBHXQMN-ILBGXUMGSA-N
MW567.66 g/mol
LogP4.09
Rot. Bonds8

About diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate

diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate (PubChem CID 86594776) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
PubChem CID86594776
Molecular FormulaC29H33N3O7S
Molecular Weight567.66 g/mol
Exact Mass567.20
IUPAC Namediethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C29H33N3O7S/c1-4-38-28(34)23-18-32(29(35)39-5-2)17-16-25(23)31-40(36,37)26-15-14-24(21-12-8-9-13-22(21)26)30-27(33)20-11-7-6-10-19(20)3/h6-15,23,25,31H,4-5,16-18H2,1-3H3,(H,30,33)/t23-,25-/m1/s1
InChIKeyJYGZWJRUBHXQMN-ILBGXUMGSA-N
XLogP4.09
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 66997881
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
methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 59718047
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
(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
ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 154455942
ethyl 4-[[4-[(2-cyanobenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656408
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

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate (CID 86594776) is diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12.
What is the InChIKey of diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate?
The InChIKey is JYGZWJRUBHXQMN-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-4-38-28(34)23-18-32(29(35)39-5-2)17-16-25(23)31-40(36,37)26-15-14-24(21-12-8-9-13-22(21)26)30-27(33)20-11-7-6-10-19(20)3/h6-15,23,25,31H,4-5,16-18H2,1-3H3,(H,30,33)/t23-,25-/m1/s1.
What are the key properties of diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate?
diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate has a molecular weight of 567.66 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 86594776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).