[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate

C21H22ClFN2O5S — CID 26450714

IUPAC[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H22ClFN2O5S/c1-14(30-21(27)15-6-5-7-16(23)12-15)20(26)24-19-13-17(8-9-18(19)22)31(28,29)25-10-3-2-4-11-25/h5-9,12-14H,2-4,10-11H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyWSDQXCMHNHEZLJ-AWEZNQCLSA-N
MW468.93 g/mol
LogP3.84
Rot. Bonds6

About [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate

[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate (PubChem CID 26450714) has the molecular formula C21H22ClFN2O5S and a molecular weight of 468.93 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
PubChem CID26450714
Molecular FormulaC21H22ClFN2O5S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H22ClFN2O5S/c1-14(30-21(27)15-6-5-7-16(23)12-15)20(26)24-19-13-17(8-9-18(19)22)31(28,29)25-10-3-2-4-11-25/h5-9,12-14H,2-4,10-11H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyWSDQXCMHNHEZLJ-AWEZNQCLSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42968603
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 16525805
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 16525227
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2394866
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2648538

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate (CID 26450714) is [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate is C[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The InChIKey is WSDQXCMHNHEZLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClFN2O5S/c1-14(30-21(27)15-6-5-7-16(23)12-15)20(26)24-19-13-17(8-9-18(19)22)31(28,29)25-10-3-2-4-11-25/h5-9,12-14H,2-4,10-11H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate has a molecular weight of 468.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 26450714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).