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

C25H28BrNO5S — CID 11295552

IUPACethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C25H28BrNO5S/c1-3-5-18-32-22-10-12-23(13-11-22)33(29,30)25(24(28)31-4-2)14-16-27(17-15-25)19-20-6-8-21(26)9-7-20/h6-13H,4,14-19H2,1-2H3
InChIKeyVMVATWKXUVCODU-UHFFFAOYSA-N
MW534.47 g/mol
LogP4.22
Rot. Bonds8

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

ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 11295552) has the molecular formula C25H28BrNO5S and a molecular weight of 534.47 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID11295552
Molecular FormulaC25H28BrNO5S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)OCC)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C25H28BrNO5S/c1-3-5-18-32-22-10-12-23(13-11-22)33(29,30)25(24(28)31-4-2)14-16-27(17-15-25)19-20-6-8-21(26)9-7-20/h6-13H,4,14-19H2,1-2H3
InChIKeyVMVATWKXUVCODU-UHFFFAOYSA-N
XLogP4.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 11295552) is ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate is CC#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-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VMVATWKXUVCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO5S/c1-3-5-18-32-22-10-12-23(13-11-22)33(29,30)25(24(28)31-4-2)14-16-27(17-15-25)19-20-6-8-21(26)9-7-20/h6-13H,4,14-19H2,1-2H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 534.47 g/mol, XLogP of 4.22, 8 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-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 11295552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).