[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C22H25BrN2O5S — CID 42901108

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-16(17-5-9-19(23)10-6-17)24-21(26)15-30-22(27)18-7-11-20(12-8-18)31(28,29)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H,24,26)
InChIKeySKGYKEUPUZRKQZ-UHFFFAOYSA-N
MW509.42 g/mol
LogP3.66
Rot. Bonds7

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 42901108) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID42901108
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-16(17-5-9-19(23)10-6-17)24-21(26)15-30-22(27)18-7-11-20(12-8-18)31(28,29)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H,24,26)
InChIKeySKGYKEUPUZRKQZ-UHFFFAOYSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2662432
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7784775
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553816
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43873489
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464667
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 42901108) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is CC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SKGYKEUPUZRKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-16(17-5-9-19(23)10-6-17)24-21(26)15-30-22(27)18-7-11-20(12-8-18)31(28,29)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H,24,26).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 509.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42901108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).