[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate

C21H24N2O5S — CID 7874721

IUPAC[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
SMILESC[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16(28-20(24)15-17-7-3-2-4-8-17)21(25)22-18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyZPTDSXICMLDCMT-INIZCTEOSA-N
MW416.50 g/mol
LogP2.58
Rot. Bonds7

About [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate

[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate (PubChem CID 7874721) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
PubChem CID7874721
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
SMILESC[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16(28-20(24)15-17-7-3-2-4-8-17)21(25)22-18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyZPTDSXICMLDCMT-INIZCTEOSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 25161608
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
CID 8709363
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate
CID 8580437
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555478
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020319
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-2-phenylacetamide
CID 2210421

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate?
The IUPAC name of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate (CID 7874721) is [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate?
The canonical SMILES for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate is C[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate?
The InChIKey is ZPTDSXICMLDCMT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16(28-20(24)15-17-7-3-2-4-8-17)21(25)22-18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate?
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate has a molecular weight of 416.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate is sourced from PubChem (CID 7874721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).