[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C23H22ClN3O7S — CID 25401892

IUPAC[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22ClN3O7S/c1-14(27-21(29)16-6-2-3-7-17(16)22(27)30)23(31)34-13-20(28)25-19-12-15(8-9-18(19)24)35(32,33)26-10-4-5-11-26/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyXAMUSTBTPYACMI-AWEZNQCLSA-N
MW519.96 g/mol
LogP2.29
Rot. Bonds7

About [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 25401892) has the molecular formula C23H22ClN3O7S and a molecular weight of 519.96 g/mol. Its IUPAC name is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID25401892
Molecular FormulaC23H22ClN3O7S
Molecular Weight519.96 g/mol
Exact Mass519.09
IUPAC Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22ClN3O7S/c1-14(27-21(29)16-6-2-3-7-17(16)22(27)30)23(31)34-13-20(28)25-19-12-15(8-9-18(19)24)35(32,33)26-10-4-5-11-26/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyXAMUSTBTPYACMI-AWEZNQCLSA-N
XLogP2.29
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2-fluorophenoxy)acetamide
CID 7433996
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 25401892) is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XAMUSTBTPYACMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22ClN3O7S/c1-14(27-21(29)16-6-2-3-7-17(16)22(27)30)23(31)34-13-20(28)25-19-12-15(8-9-18(19)24)35(32,33)26-10-4-5-11-26/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 519.96 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 25401892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).