[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate

C21H24N2O5S — CID 2557001

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-16(20(24)22-18-8-4-2-5-9-18)28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-3-7-15-23/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyHDLSUKMNJUOKTH-INIZCTEOSA-N
MW416.50 g/mol
LogP3.05
Rot. Bonds6

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2557001) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2557001
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-16(20(24)22-18-8-4-2-5-9-18)28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-3-7-15-23/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyHDLSUKMNJUOKTH-INIZCTEOSA-N
XLogP3.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
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[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
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[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
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2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate (CID 2557001) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HDLSUKMNJUOKTH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16(20(24)22-18-8-4-2-5-9-18)28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-3-7-15-23/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 3.05, 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-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).