(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol

C20H23Cl2NO4S — CID 155518666

IUPAC(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1ccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1C
InChIInChI=1S/C20H23Cl2NO4S/c1-10-3-4-12(7-11(10)2)23-17-18(25)16(9-24)27-20(19(17)26)28-13-5-6-14(21)15(22)8-13/h3-8,16-20,23-26H,9H2,1-2H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyKXTYJQDZYPOHLD-LCWAXJCOSA-N
MW444.38 g/mol
LogP3.62
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 155518666) has the molecular formula C20H23Cl2NO4S and a molecular weight of 444.38 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID155518666
Molecular FormulaC20H23Cl2NO4S
Molecular Weight444.38 g/mol
Exact Mass443.07
IUPAC Name(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1ccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1C
InChIInChI=1S/C20H23Cl2NO4S/c1-10-3-4-12(7-11(10)2)23-17-18(25)16(9-24)27-20(19(17)26)28-13-5-6-14(21)15(22)8-13/h3-8,16-20,23-26H,9H2,1-2H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyKXTYJQDZYPOHLD-LCWAXJCOSA-N
XLogP3.62
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol (CID 155518666) is (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol is Cc1ccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is KXTYJQDZYPOHLD-LCWAXJCOSA-N. The full InChI is InChI=1S/C20H23Cl2NO4S/c1-10-3-4-12(7-11(10)2)23-17-18(25)16(9-24)27-20(19(17)26)28-13-5-6-14(21)15(22)8-13/h3-8,16-20,23-26H,9H2,1-2H3/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 444.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 155518666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).