[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

C17H22BrN3O6S — CID 16620037

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C17H22BrN3O6S/c1-28(25,26)21-8-6-12(7-9-21)17(24)27-11-16(23)19-10-15(22)20-14-5-3-2-4-13(14)18/h2-5,12H,6-11H2,1H3,(H,19,23)(H,20,22)
InChIKeyHBAFOILRNKBDLI-UHFFFAOYSA-N
MW476.35 g/mol
LogP0.72
Rot. Bonds7

About [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16620037) has the molecular formula C17H22BrN3O6S and a molecular weight of 476.35 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16620037
Molecular FormulaC17H22BrN3O6S
Molecular Weight476.35 g/mol
Exact Mass475.04
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C17H22BrN3O6S/c1-28(25,26)21-8-6-12(7-9-21)17(24)27-11-16(23)19-10-15(22)20-14-5-3-2-4-13(14)18/h2-5,12H,6-11H2,1H3,(H,19,23)(H,20,22)
InChIKeyHBAFOILRNKBDLI-UHFFFAOYSA-N
XLogP0.72
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463
N-(2-bromophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 2192347
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46611961
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16607005
[2-(2-acetylanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150970
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 27914629
[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42977540
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962250
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036184
N-(2-bromophenyl)-2-[[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 8503107

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 16620037) is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)CC1.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is HBAFOILRNKBDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O6S/c1-28(25,26)21-8-6-12(7-9-21)17(24)27-11-16(23)19-10-15(22)20-14-5-3-2-4-13(14)18/h2-5,12H,6-11H2,1H3,(H,19,23)(H,20,22).
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 476.35 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16620037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).