ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate

C29H36BrNO5S — CID 11273336

IUPACethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C29H36BrNO5S/c1-3-5-6-7-8-9-22-36-26-14-16-27(17-15-26)37(33,34)29(28(32)35-4-2)18-20-31(21-19-29)23-24-10-12-25(30)13-11-24/h10-17H,3-7,18-23H2,1-2H3
InChIKeyATVFTUDOALDSMP-UHFFFAOYSA-N
MW590.58 g/mol
LogP5.78
Rot. Bonds11

About ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 11273336) has the molecular formula C29H36BrNO5S and a molecular weight of 590.58 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID11273336
Molecular FormulaC29H36BrNO5S
Molecular Weight590.58 g/mol
Exact Mass589.15
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C29H36BrNO5S/c1-3-5-6-7-8-9-22-36-26-14-16-27(17-15-26)37(33,34)29(28(32)35-4-2)18-20-31(21-19-29)23-24-10-12-25(30)13-11-24/h10-17H,3-7,18-23H2,1-2H3
InChIKeyATVFTUDOALDSMP-UHFFFAOYSA-N
XLogP5.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 11273336) is ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate is CCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ATVFTUDOALDSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrNO5S/c1-3-5-6-7-8-9-22-36-26-14-16-27(17-15-26)37(33,34)29(28(32)35-4-2)18-20-31(21-19-29)23-24-10-12-25(30)13-11-24/h10-17H,3-7,18-23H2,1-2H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 590.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 11273336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).