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

C32H33N3O5S — CID 59718047

IUPACmethyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C32H33N3O5S/c1-22-10-6-7-13-24(22)31(36)33-28-16-17-30(26-15-9-8-14-25(26)28)41(38,39)34-29-18-19-35(21-27(29)32(37)40-2)20-23-11-4-3-5-12-23/h3-17,27,29,34H,18-21H2,1-2H3,(H,33,36)/t27-,29-/m0/s1
InChIKeyJPTDQYNXDLOISD-YTMVLYRLSA-N
MW571.70 g/mol
LogP4.74
Rot. Bonds8

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

methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate (PubChem CID 59718047) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
PubChem CID59718047
Molecular FormulaC32H33N3O5S
Molecular Weight571.70 g/mol
Exact Mass571.21
IUPAC Namemethyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C32H33N3O5S/c1-22-10-6-7-13-24(22)31(36)33-28-16-17-30(26-15-9-8-14-25(26)28)41(38,39)34-29-18-19-35(21-27(29)32(37)40-2)20-23-11-4-3-5-12-23/h3-17,27,29,34H,18-21H2,1-2H3,(H,33,36)/t27-,29-/m0/s1
InChIKeyJPTDQYNXDLOISD-YTMVLYRLSA-N
XLogP4.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-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
N-[4-[(1-benzyl-3,3-dimethylpiperidin-4-yl)sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656462
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
(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998687
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-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
2-methyl-N-[4-[1-(4-methylpiperidin-1-yl)propan-2-ylsulfamoyl]naphthalen-1-yl]benzamide
CID 167339772
ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 154455942
2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 66998053

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate (CID 59718047) is methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate is COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12.
What is the InChIKey of methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The InChIKey is JPTDQYNXDLOISD-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-22-10-6-7-13-24(22)31(36)33-28-16-17-30(26-15-9-8-14-25(26)28)41(38,39)34-29-18-19-35(21-27(29)32(37)40-2)20-23-11-4-3-5-12-23/h3-17,27,29,34H,18-21H2,1-2H3,(H,33,36)/t27-,29-/m0/s1.
What are the key properties of methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate is sourced from PubChem (CID 59718047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).