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

C26H29N3O5S — CID 154455942

IUPACethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIInChI=1S/C26H29N3O5S/c1-3-34-26(31)19-10-8-16-29(17-19)28-35(32,33)24-15-14-23(21-12-6-7-13-22(21)24)27-25(30)20-11-5-4-9-18(20)2/h4-7,9,11-15,19,28H,3,8,10,16-17H2,1-2H3,(H,27,30)
InChIKeyXPKWTWUWXGDYFW-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.87
Rot. Bonds7

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

ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate (PubChem CID 154455942) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
PubChem CID154455942
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIInChI=1S/C26H29N3O5S/c1-3-34-26(31)19-10-8-16-29(17-19)28-35(32,33)24-15-14-23(21-12-6-7-13-22(21)24)27-25(30)20-11-5-4-9-18(20)2/h4-7,9,11-15,19,28H,3,8,10,16-17H2,1-2H3,(H,27,30)
InChIKeyXPKWTWUWXGDYFW-UHFFFAOYSA-N
XLogP3.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 (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 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656535
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
methyl 2-cyclohexyl-2-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propanoate
CID 166926475
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 59718047
4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide
CID 90993185
2-methyl-N-[4-[[1-(pyrrolidine-1-carboximidoyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 59656510
(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998687

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate (CID 154455942) is ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate is CCOC(=O)C1CCCN(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1.
What is the InChIKey of ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The InChIKey is XPKWTWUWXGDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-34-26(31)19-10-8-16-29(17-19)28-35(32,33)24-15-14-23(21-12-6-7-13-22(21)24)27-25(30)20-11-5-4-9-18(20)2/h4-7,9,11-15,19,28H,3,8,10,16-17H2,1-2H3,(H,27,30).
What are the key properties of ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate is sourced from PubChem (CID 154455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).