[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C23H28ClN3O8S — CID 15944738

IUPAC[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H28ClN3O8S/c1-14(27-21(29)16-4-2-3-5-17(16)22(27)30)23(31)35-13-20(28)25-19-12-15(6-7-18(19)24)36(32,33)26-8-10-34-11-9-26/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,25,28)/t14-,16?,17?/m0/s1
InChIKeyVDCJZLSXVUKCOD-OOHWJJMZSA-N
MW542.01 g/mol
LogP1.41
Rot. Bonds7

About [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 15944738) has the molecular formula C23H28ClN3O8S and a molecular weight of 542.01 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID15944738
Molecular FormulaC23H28ClN3O8S
Molecular Weight542.01 g/mol
Exact Mass541.13
IUPAC Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H28ClN3O8S/c1-14(27-21(29)16-4-2-3-5-17(16)22(27)30)23(31)35-13-20(28)25-19-12-15(6-7-18(19)24)36(32,33)26-8-10-34-11-9-26/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,25,28)/t14-,16?,17?/m0/s1
InChIKeyVDCJZLSXVUKCOD-OOHWJJMZSA-N
XLogP1.41
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 15944738) is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is VDCJZLSXVUKCOD-OOHWJJMZSA-N. The full InChI is InChI=1S/C23H28ClN3O8S/c1-14(27-21(29)16-4-2-3-5-17(16)22(27)30)23(31)35-13-20(28)25-19-12-15(6-7-18(19)24)36(32,33)26-8-10-34-11-9-26/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,25,28)/t14-,16?,17?/m0/s1.
What are the key properties of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 542.01 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 15944738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).