ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C19H29NO5S — CID 10959949

IUPACethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H29NO5S/c1-4-6-13-20-14-11-19(12-15-20,18(21)25-5-2)26(22,23)17-9-7-16(24-3)8-10-17/h7-10H,4-6,11-15H2,1-3H3
InChIKeyFVNQRHTZLGYVPB-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.67
Rot. Bonds8

About ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 10959949) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID10959949
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nameethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H29NO5S/c1-4-6-13-20-14-11-19(12-15-20,18(21)25-5-2)26(22,23)17-9-7-16(24-3)8-10-17/h7-10H,4-6,11-15H2,1-3H3
InChIKeyFVNQRHTZLGYVPB-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 10959949) is ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is CCCCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FVNQRHTZLGYVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-4-6-13-20-14-11-19(12-15-20,18(21)25-5-2)26(22,23)17-9-7-16(24-3)8-10-17/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-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 1-butyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 10959949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).