5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one

C31H33BrN2O5S — CID 166348507

IUPAC5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
SMILESCOc1ccc(C2C(C(=O)N3CCC(S(=O)(=O)c4ccc(Br)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33BrN2O5S/c1-21-3-9-24(10-4-21)34-29(35)16-15-28(30(34)22-5-11-25(39-2)12-6-22)31(36)33-19-17-27(18-20-33)40(37,38)26-13-7-23(32)8-14-26/h3-14,27-28,30H,15-20H2,1-2H3
InChIKeyLZJOEMJLGPUFRE-UHFFFAOYSA-N
MW625.59 g/mol
LogP5.72
Rot. Bonds6

About 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one

5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one (PubChem CID 166348507) has the molecular formula C31H33BrN2O5S and a molecular weight of 625.59 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
PubChem CID166348507
Molecular FormulaC31H33BrN2O5S
Molecular Weight625.59 g/mol
Exact Mass624.13
IUPAC Name5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
SMILESCOc1ccc(C2C(C(=O)N3CCC(S(=O)(=O)c4ccc(Br)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33BrN2O5S/c1-21-3-9-24(10-4-21)34-29(35)16-15-28(30(34)22-5-11-25(39-2)12-6-22)31(36)33-19-17-27(18-20-33)40(37,38)26-13-7-23(32)8-14-26/h3-14,27-28,30H,15-20H2,1-2H3
InChIKeyLZJOEMJLGPUFRE-UHFFFAOYSA-N
XLogP5.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
The IUPAC name of 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one (CID 166348507) is 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one.
What is the SMILES notation for 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
The canonical SMILES for 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one is COc1ccc(C2C(C(=O)N3CCC(S(=O)(=O)c4ccc(Br)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
The InChIKey is LZJOEMJLGPUFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O5S/c1-21-3-9-24(10-4-21)34-29(35)16-15-28(30(34)22-5-11-25(39-2)12-6-22)31(36)33-19-17-27(18-20-33)40(37,38)26-13-7-23(32)8-14-26/h3-14,27-28,30H,15-20H2,1-2H3.
What are the key properties of 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one has a molecular weight of 625.59 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)sulfonylpiperidine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one is sourced from PubChem (CID 166348507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).