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

C20H31NO5S — CID 10927419

IUPACethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CC)CC2)cc1
InChIInChI=1S/C20H31NO5S/c1-4-7-16-26-17-8-10-18(11-9-17)27(23,24)20(19(22)25-6-3)12-14-21(5-2)15-13-20/h8-11H,4-7,12-16H2,1-3H3
InChIKeyGZBSOQZXQQQEHJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.06
Rot. Bonds9

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

ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate (PubChem CID 10927419) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate
PubChem CID10927419
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CC)CC2)cc1
InChIInChI=1S/C20H31NO5S/c1-4-7-16-26-17-8-10-18(11-9-17)27(23,24)20(19(22)25-6-3)12-14-21(5-2)15-13-20/h8-11H,4-7,12-16H2,1-3H3
InChIKeyGZBSOQZXQQQEHJ-UHFFFAOYSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.06
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-ethylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate (CID 10927419) is ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate is CCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CC)CC2)cc1.
What is the InChIKey of ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate?
The InChIKey is GZBSOQZXQQQEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-4-7-16-26-17-8-10-18(11-9-17)27(23,24)20(19(22)25-6-3)12-14-21(5-2)15-13-20/h8-11H,4-7,12-16H2,1-3H3.
What are the key properties of ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate?
ethyl 4-(4-butoxyphenyl)sulfonyl-1-ethylpiperidine-4-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.06, 9 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-ethylpiperidine-4-carboxylate is sourced from PubChem (CID 10927419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).