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

C19H29NO5S — CID 10915970

IUPACethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(C)CC2)cc1
InChIInChI=1S/C19H29NO5S/c1-4-6-15-25-16-7-9-17(10-8-16)26(22,23)19(18(21)24-5-2)11-13-20(3)14-12-19/h7-10H,4-6,11-15H2,1-3H3
InChIKeyJPLKAYSUFIYVRB-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.67
Rot. Bonds8

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

ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate (PubChem CID 10915970) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate
PubChem CID10915970
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(C)CC2)cc1
InChIInChI=1S/C19H29NO5S/c1-4-6-15-25-16-7-9-17(10-8-16)26(22,23)19(18(21)24-5-2)11-13-20(3)14-12-19/h7-10H,4-6,11-15H2,1-3H3
InChIKeyJPLKAYSUFIYVRB-UHFFFAOYSA-N
XLogP2.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.67
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-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate (CID 10915970) is ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate is CCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(C)CC2)cc1.
What is the InChIKey of ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate?
The InChIKey is JPLKAYSUFIYVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-4-6-15-25-16-7-9-17(10-8-16)26(22,23)19(18(21)24-5-2)11-13-20(3)14-12-19/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate?
ethyl 4-(4-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 2.67, 8 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-methylpiperidine-4-carboxylate is sourced from PubChem (CID 10915970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).