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

C13H16BrNO6 — CID 162533973

IUPAC3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESO=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO6/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t8-,9-,10+,11-,13?/m1/s1
InChIKeyRVVGAIYGOTZFAS-TWEVDUBQSA-N
MW362.18 g/mol
LogP-1.02
Rot. Bonds3

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

3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 162533973) has the molecular formula C13H16BrNO6 and a molecular weight of 362.18 g/mol. Its IUPAC name is 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID162533973
Molecular FormulaC13H16BrNO6
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESO=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO6/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t8-,9-,10+,11-,13?/m1/s1
InChIKeyRVVGAIYGOTZFAS-TWEVDUBQSA-N
XLogP-1.02
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid
CID 57411679
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 161428676
3-(4-hydroxy-3-methylphenyl)-N-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 123278448
2-acetamido-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 57340112
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[2-[(3-bromophenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5033885
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;hydrochloride
CID 132775552
N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide
CID 155646107
N-(2-adamantyl)-3-bromobenzamide
CID 771513

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 162533973) is 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is O=C(N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is RVVGAIYGOTZFAS-TWEVDUBQSA-N. The full InChI is InChI=1S/C13H16BrNO6/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t8-,9-,10+,11-,13?/m1/s1.
What are the key properties of 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 362.18 g/mol, XLogP of -1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 162533973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).