amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate

C28H34BrN3O5S — CID 68885460

IUPACamino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESNOC(=O)C1(S(=O)(=O)c2ccc(OCC#CCC3CCNCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C28H34BrN3O5S/c29-24-6-4-23(5-7-24)21-32-18-14-28(15-19-32,27(33)37-30)38(34,35)26-10-8-25(9-11-26)36-20-2-1-3-22-12-16-31-17-13-22/h4-11,22,31H,3,12-21,30H2
InChIKeyBFWIMMVFTZQIIY-UHFFFAOYSA-N
MW604.57 g/mol
LogP3.45
Rot. Bonds8

About amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate

amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 68885460) has the molecular formula C28H34BrN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameamino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID68885460
Molecular FormulaC28H34BrN3O5S
Molecular Weight604.57 g/mol
Exact Mass603.14
IUPAC Nameamino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESNOC(=O)C1(S(=O)(=O)c2ccc(OCC#CCC3CCNCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C28H34BrN3O5S/c29-24-6-4-23(5-7-24)21-32-18-14-28(15-19-32,27(33)37-30)38(34,35)26-10-8-25(9-11-26)36-20-2-1-3-22-12-16-31-17-13-22/h4-11,22,31H,3,12-21,30H2
InChIKeyBFWIMMVFTZQIIY-UHFFFAOYSA-N
XLogP3.45
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate (CID 68885460) is amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate is NOC(=O)C1(S(=O)(=O)c2ccc(OCC#CCC3CCNCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is BFWIMMVFTZQIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O5S/c29-24-6-4-23(5-7-24)21-32-18-14-28(15-19-32,27(33)37-30)38(34,35)26-10-8-25(9-11-26)36-20-2-1-3-22-12-16-31-17-13-22/h4-11,22,31H,3,12-21,30H2.
What are the key properties of amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate?
amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 604.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 68885460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).