2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide

C21H19ClN2O6 — CID 118652222

IUPAC2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O6/c22-15-8-4-3-7-14(15)18(26)23-9-16-17(25)21(29,11-30-16)10-24-19(27)12-5-1-2-6-13(12)20(24)28/h1-8,16-17,25,29H,9-11H2,(H,23,26)/t16-,17-,21+/m1/s1
InChIKeyRDJVDSWLLNSFPS-LZJOCLMNSA-N
MW430.84 g/mol
LogP0.86
Rot. Bonds5

About 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide

2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 118652222) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
PubChem CID118652222
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O6/c22-15-8-4-3-7-14(15)18(26)23-9-16-17(25)21(29,11-30-16)10-24-19(27)12-5-1-2-6-13(12)20(24)28/h1-8,16-17,25,29H,9-11H2,(H,23,26)/t16-,17-,21+/m1/s1
InChIKeyRDJVDSWLLNSFPS-LZJOCLMNSA-N
XLogP0.86
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (CID 118652222) is 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is RDJVDSWLLNSFPS-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c22-15-8-4-3-7-14(15)18(26)23-9-16-17(25)21(29,11-30-16)10-24-19(27)12-5-1-2-6-13(12)20(24)28/h1-8,16-17,25,29H,9-11H2,(H,23,26)/t16-,17-,21+/m1/s1.
What are the key properties of 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 430.84 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 118652222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).