[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C20H21ClN2O5S — CID 2513774

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H21ClN2O5S/c1-14(19(24)22-16-7-3-2-4-8-16)28-20(25)15-9-10-17(21)18(13-15)29(26,27)23-11-5-6-12-23/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyGJZFOLXAYJMNLX-AWEZNQCLSA-N
MW436.92 g/mol
LogP3.31
Rot. Bonds6

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2513774) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2513774
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H21ClN2O5S/c1-14(19(24)22-16-7-3-2-4-8-16)28-20(25)15-9-10-17(21)18(13-15)29(26,27)23-11-5-6-12-23/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyGJZFOLXAYJMNLX-AWEZNQCLSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596225
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2416003
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313272
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2410495

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2513774) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GJZFOLXAYJMNLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-14(19(24)22-16-7-3-2-4-8-16)28-20(25)15-9-10-17(21)18(13-15)29(26,27)23-11-5-6-12-23/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 436.92 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2513774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).