N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide

C19H16Cl2F3NO5S — CID 122443456

IUPACN-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](CO)[C@@H]1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16Cl2F3NO5S/c20-9-2-1-8(5-10(9)21)31-19-17(28)15(16(27)13(6-26)30-19)25-18(29)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,19,26-28H,6H2,(H,25,29)/t13-,15+,16+,17-,19-/m1/s1
InChIKeyKNLPDROGOSKGJV-IIZQIQNSSA-N
MW498.31 g/mol
LogP2.74
Rot. Bonds5

About N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide

N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide (PubChem CID 122443456) has the molecular formula C19H16Cl2F3NO5S and a molecular weight of 498.31 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide
PubChem CID122443456
Molecular FormulaC19H16Cl2F3NO5S
Molecular Weight498.31 g/mol
Exact Mass497.01
IUPAC NameN-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](CO)[C@@H]1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16Cl2F3NO5S/c20-9-2-1-8(5-10(9)21)31-19-17(28)15(16(27)13(6-26)30-19)25-18(29)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,19,26-28H,6H2,(H,25,29)/t13-,15+,16+,17-,19-/m1/s1
InChIKeyKNLPDROGOSKGJV-IIZQIQNSSA-N
XLogP2.74
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide (CID 122443456) is N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide is O=C(N[C@@H]1[C@@H](O)[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](CO)[C@@H]1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide?
The InChIKey is KNLPDROGOSKGJV-IIZQIQNSSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO5S/c20-9-2-1-8(5-10(9)21)31-19-17(28)15(16(27)13(6-26)30-19)25-18(29)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,19,26-28H,6H2,(H,25,29)/t13-,15+,16+,17-,19-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide?
N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide has a molecular weight of 498.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 122443456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).