[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C20H21BrN2O5S — CID 2511296

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1Br
InChIInChI=1S/C20H21BrN2O5S/c21-17-9-2-3-10-18(17)22-19(24)14-28-20(25)15-7-6-8-16(13-15)29(26,27)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,22,24)
InChIKeyYPBZUTCQEDVBPH-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.42
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2511296) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2511296
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1Br
InChIInChI=1S/C20H21BrN2O5S/c21-17-9-2-3-10-18(17)22-19(24)14-28-20(25)15-7-6-8-16(13-15)29(26,27)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,22,24)
InChIKeyYPBZUTCQEDVBPH-UHFFFAOYSA-N
XLogP3.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2511296) is [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is YPBZUTCQEDVBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c21-17-9-2-3-10-18(17)22-19(24)14-28-20(25)15-7-6-8-16(13-15)29(26,27)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,22,24).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 481.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2511296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).