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

C14H17ClN2O7 — CID 24856349

IUPAC4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccc(Cl)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H17ClN2O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyYTUMHTAWGXUOIS-BZNQNGANSA-N
MW360.75 g/mol
LogP-1.42
Rot. Bonds3

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

4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide (PubChem CID 24856349) has the molecular formula C14H17ClN2O7 and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
PubChem CID24856349
Molecular FormulaC14H17ClN2O7
Molecular Weight360.75 g/mol
Exact Mass360.07
IUPAC Name4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccc(Cl)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H17ClN2O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyYTUMHTAWGXUOIS-BZNQNGANSA-N
XLogP-1.42
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.75
LogP ≤ 5-1.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea
CID 446600
N-[(4-Tert-Butylbenzoyl)carbamoyl]-Beta-D-Glucopyranosylamine
CID 72193893
N-(phenylcarbonyl)-beta-D-glucopyranosylamine
CID 11243053
N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine
CID 24851683
N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
CID 24851684
N-{[4-(Trifluoromethyl)benzoyl]carbamoyl}-Beta-D-Glucopyranosylamine
CID 72193892
4-chloro-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168283252
2-Chloro-N-[5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-benzamide
CID 5275930
4-methyl-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzamide
CID 45271648
2,4-dichloro-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
CID 71770692
N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 92132294
2-phenyl-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]acetamide
CID 118710037

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide?
The IUPAC name of 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide (CID 24856349) is 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide is O=C(NC(=O)c1ccc(Cl)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide?
The InChIKey is YTUMHTAWGXUOIS-BZNQNGANSA-N. The full InChI is InChI=1S/C14H17ClN2O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide?
4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide has a molecular weight of 360.75 g/mol, XLogP of -1.42, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 24856349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).