ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate

C22H35NO5S — CID 11048173

IUPACethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CCCC)CC2)cc1
InChIInChI=1S/C22H35NO5S/c1-4-7-15-23-16-13-22(14-17-23,21(24)27-6-3)29(25,26)20-11-9-19(10-12-20)28-18-8-5-2/h9-12H,4-8,13-18H2,1-3H3
InChIKeyIFGSAVPFPMXDIQ-UHFFFAOYSA-N
MW425.59 g/mol
LogP3.84
Rot. Bonds11

About ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate

ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate (PubChem CID 11048173) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate
PubChem CID11048173
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CCCC)CC2)cc1
InChIInChI=1S/C22H35NO5S/c1-4-7-15-23-16-13-22(14-17-23,21(24)27-6-3)29(25,26)20-11-9-19(10-12-20)28-18-8-5-2/h9-12H,4-8,13-18H2,1-3H3
InChIKeyIFGSAVPFPMXDIQ-UHFFFAOYSA-N
XLogP3.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate (CID 11048173) is ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate is CCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CCCC)CC2)cc1.
What is the InChIKey of ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate?
The InChIKey is IFGSAVPFPMXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-4-7-15-23-16-13-22(14-17-23,21(24)27-6-3)29(25,26)20-11-9-19(10-12-20)28-18-8-5-2/h9-12H,4-8,13-18H2,1-3H3.
What are the key properties of ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate?
ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butoxyphenyl)sulfonyl-1-butylpiperidine-4-carboxylate is sourced from PubChem (CID 11048173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).