[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate

C21H22Cl2N2O5S — CID 2394866

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5S/c1-14(20(26)24-18-12-16(22)11-17(23)13-18)30-21(27)15-5-7-19(8-6-15)31(28,29)25-9-3-2-4-10-25/h5-8,11-14H,2-4,9-10H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyJLBAKVJGDBQPKQ-AWEZNQCLSA-N
MW485.39 g/mol
LogP4.35
Rot. Bonds6

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2394866) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2394866
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5S/c1-14(20(26)24-18-12-16(22)11-17(23)13-18)30-21(27)15-5-7-19(8-6-15)31(28,29)25-9-3-2-4-10-25/h5-8,11-14H,2-4,9-10H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyJLBAKVJGDBQPKQ-AWEZNQCLSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2638111
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464654
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464655
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate (CID 2394866) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JLBAKVJGDBQPKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-14(20(26)24-18-12-16(22)11-17(23)13-18)30-21(27)15-5-7-19(8-6-15)31(28,29)25-9-3-2-4-10-25/h5-8,11-14H,2-4,9-10H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 485.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2394866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).