ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C26H37N3O4S — CID 59656443

IUPACethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(C)NC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C26H37N3O4S/c1-3-33-26(30)29-17-15-21(16-18-29)28-34(31,32)25-14-13-22(23-11-7-8-12-24(23)25)19(2)27-20-9-5-4-6-10-20/h7-8,11-14,19-21,27-28H,3-6,9-10,15-18H2,1-2H3
InChIKeyDVORBERHSCDBAC-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.72
Rot. Bonds7

About ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59656443) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59656443
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Nameethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(C)NC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C26H37N3O4S/c1-3-33-26(30)29-17-15-21(16-18-29)28-34(31,32)25-14-13-22(23-11-7-8-12-24(23)25)19(2)27-20-9-5-4-6-10-20/h7-8,11-14,19-21,27-28H,3-6,9-10,15-18H2,1-2H3
InChIKeyDVORBERHSCDBAC-UHFFFAOYSA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 59656443) is ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(C)NC3CCCCC3)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is DVORBERHSCDBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-3-33-26(30)29-17-15-21(16-18-29)28-34(31,32)25-14-13-22(23-11-7-8-12-24(23)25)19(2)27-20-9-5-4-6-10-20/h7-8,11-14,19-21,27-28H,3-6,9-10,15-18H2,1-2H3.
What are the key properties of ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 487.67 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[1-(cyclohexylamino)ethyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59656443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).