ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate

C27H37NO6S — CID 11733857

IUPACethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C27H37NO6S/c1-3-5-21-33-24-12-14-25(15-13-24)35(30,31)27(26(29)32-4-2)16-19-28(20-17-27)18-9-22-34-23-10-7-6-8-11-23/h6-8,10-15H,3-5,9,16-22H2,1-2H3
InChIKeyQQUKJPDPCXYTIS-UHFFFAOYSA-N
MW503.66 g/mol
LogP4.51
Rot. Bonds13

About ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate

ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate (PubChem CID 11733857) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
PubChem CID11733857
Molecular FormulaC27H37NO6S
Molecular Weight503.66 g/mol
Exact Mass503.23
IUPAC Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C27H37NO6S/c1-3-5-21-33-24-12-14-25(15-13-24)35(30,31)27(26(29)32-4-2)16-19-28(20-17-27)18-9-22-34-23-10-7-6-8-11-23/h6-8,10-15H,3-5,9,16-22H2,1-2H3
InChIKeyQQUKJPDPCXYTIS-UHFFFAOYSA-N
XLogP4.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 10994203
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 46938519
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid
CID 142845849
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate (CID 11733857) is ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate is CCCCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate?
The InChIKey is QQUKJPDPCXYTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-3-5-21-33-24-12-14-25(15-13-24)35(30,31)27(26(29)32-4-2)16-19-28(20-17-27)18-9-22-34-23-10-7-6-8-11-23/h6-8,10-15H,3-5,9,16-22H2,1-2H3.
What are the key properties of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate?
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate has a molecular weight of 503.66 g/mol, XLogP of 4.51, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate is sourced from PubChem (CID 11733857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).