N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide

C20H21ClN2O5 — CID 118652045

IUPACN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H21ClN2O5/c21-15-9-5-4-8-14(15)19(26)22-10-16-17(24)20(27,12-28-16)11-23-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,27H,10-12H2,(H,22,26)(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyZKBPYGPSASUVRT-HLIPFELVSA-N
MW404.85 g/mol
LogP0.99
Rot. Bonds6

About N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide

N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide (PubChem CID 118652045) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
PubChem CID118652045
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H21ClN2O5/c21-15-9-5-4-8-14(15)19(26)22-10-16-17(24)20(27,12-28-16)11-23-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,27H,10-12H2,(H,22,26)(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyZKBPYGPSASUVRT-HLIPFELVSA-N
XLogP0.99
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide?
The IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide (CID 118652045) is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide?
The canonical SMILES for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide is O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide?
The InChIKey is ZKBPYGPSASUVRT-HLIPFELVSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c21-15-9-5-4-8-14(15)19(26)22-10-16-17(24)20(27,12-28-16)11-23-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,27H,10-12H2,(H,22,26)(H,23,25)/t16-,17-,20+/m1/s1.
What are the key properties of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide?
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide has a molecular weight of 404.85 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 118652045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).