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

C20H20Cl2N2O5 — CID 118652192

IUPAC2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O5/c21-13-7-5-12(6-8-13)18(26)24-10-20(28)11-29-16(17(20)25)9-23-19(27)14-3-1-2-4-15(14)22/h1-8,16-17,25,28H,9-11H2,(H,23,27)(H,24,26)/t16-,17-,20+/m1/s1
InChIKeyWRECXJZNBVMSPP-HLIPFELVSA-N
MW439.30 g/mol
LogP1.64
Rot. Bonds6

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

2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 118652192) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
PubChem CID118652192
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O5/c21-13-7-5-12(6-8-13)18(26)24-10-20(28)11-29-16(17(20)25)9-23-19(27)14-3-1-2-4-15(14)22/h1-8,16-17,25,28H,9-11H2,(H,23,27)(H,24,26)/t16-,17-,20+/m1/s1
InChIKeyWRECXJZNBVMSPP-HLIPFELVSA-N
XLogP1.64
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (CID 118652192) is 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is WRECXJZNBVMSPP-HLIPFELVSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c21-13-7-5-12(6-8-13)18(26)24-10-20(28)11-29-16(17(20)25)9-23-19(27)14-3-1-2-4-15(14)22/h1-8,16-17,25,28H,9-11H2,(H,23,27)(H,24,26)/t16-,17-,20+/m1/s1.
What are the key properties of 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 439.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 118652192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).