5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

C23H27ClN2O7 — CID 130409092

IUPAC5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1
InChIInChI=1S/C23H27ClN2O7/c1-25-22(31)14-5-13(6-15(7-14)23(32)26-2)11-3-4-12(16(24)8-11)9-17-19(28)21(30)20(29)18(10-27)33-17/h3-8,17-21,27-30H,9-10H2,1-2H3,(H,25,31)(H,26,32)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyVYRMXRPSUXCIFW-PFAUGDHASA-N
MW478.93 g/mol
LogP0.11
Rot. Bonds6

About 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 130409092) has the molecular formula C23H27ClN2O7 and a molecular weight of 478.93 g/mol. Its IUPAC name is 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
PubChem CID130409092
Molecular FormulaC23H27ClN2O7
Molecular Weight478.93 g/mol
Exact Mass478.15
IUPAC Name5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1
InChIInChI=1S/C23H27ClN2O7/c1-25-22(31)14-5-13(6-15(7-14)23(32)26-2)11-3-4-12(16(24)8-11)9-17-19(28)21(30)20(29)18(10-27)33-17/h3-8,17-21,27-30H,9-10H2,1-2H3,(H,25,31)(H,26,32)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyVYRMXRPSUXCIFW-PFAUGDHASA-N
XLogP0.11
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 57413591
1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide
CID 123435829
3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
methyl 4-[3,5-dichloro-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 70933925
methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67255706
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 130409092) is 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1.
What is the InChIKey of 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The InChIKey is VYRMXRPSUXCIFW-PFAUGDHASA-N. The full InChI is InChI=1S/C23H27ClN2O7/c1-25-22(31)14-5-13(6-15(7-14)23(32)26-2)11-3-4-12(16(24)8-11)9-17-19(28)21(30)20(29)18(10-27)33-17/h3-8,17-21,27-30H,9-10H2,1-2H3,(H,25,31)(H,26,32)/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 478.93 g/mol, XLogP of 0.11, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 130409092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).