2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide

C14H17Cl2NO6 — CID 71770692

IUPAC2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO6/c15-6-1-2-7(8(16)3-6)14(22)17-4-9-11(19)13(21)12(20)10(5-18)23-9/h1-3,9-13,18-21H,4-5H2,(H,17,22)/t9-,10+,11-,12+,13+/m0/s1
InChIKeyXAKKCZDLYXXKFR-OBPIAQAESA-N
MW366.20 g/mol
LogP-0.43
Rot. Bonds4

About 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide

2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide (PubChem CID 71770692) has the molecular formula C14H17Cl2NO6 and a molecular weight of 366.20 g/mol. Its IUPAC name is 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
PubChem CID71770692
Molecular FormulaC14H17Cl2NO6
Molecular Weight366.20 g/mol
Exact Mass365.04
IUPAC Name2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO6/c15-6-1-2-7(8(16)3-6)14(22)17-4-9-11(19)13(21)12(20)10(5-18)23-9/h1-3,9-13,18-21H,4-5H2,(H,17,22)/t9-,10+,11-,12+,13+/m0/s1
InChIKeyXAKKCZDLYXXKFR-OBPIAQAESA-N
XLogP-0.43
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide (CID 71770692) is 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide is O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
The InChIKey is XAKKCZDLYXXKFR-OBPIAQAESA-N. The full InChI is InChI=1S/C14H17Cl2NO6/c15-6-1-2-7(8(16)3-6)14(22)17-4-9-11(19)13(21)12(20)10(5-18)23-9/h1-3,9-13,18-21H,4-5H2,(H,17,22)/t9-,10+,11-,12+,13+/m0/s1.
What are the key properties of 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide has a molecular weight of 366.20 g/mol, XLogP of -0.43, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide is sourced from PubChem (CID 71770692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).