(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol

C17H18N2O6S — CID 7123834

IUPAC(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1
InChIInChI=1S/C17H18N2O6S/c20-14-9-25-17(16(22)15(14)21)18-10-6-11(19(23)24)8-13(7-10)26-12-4-2-1-3-5-12/h1-8,14-18,20-22H,9H2/t14-,15-,16+,17-/m1/s1
InChIKeyXBMKODJDSTWVOB-WCXIOVBPSA-N
MW378.41 g/mol
LogP1.60
Rot. Bonds5

About (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol

(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol (PubChem CID 7123834) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
PubChem CID7123834
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1
InChIInChI=1S/C17H18N2O6S/c20-14-9-25-17(16(22)15(14)21)18-10-6-11(19(23)24)8-13(7-10)26-12-4-2-1-3-5-12/h1-8,14-18,20-22H,9H2/t14-,15-,16+,17-/m1/s1
InChIKeyXBMKODJDSTWVOB-WCXIOVBPSA-N
XLogP1.60
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 98396915
(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767305
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767399
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
(2R,3S,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728371
(2R,3R,4R,5R)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 7065335
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide
CID 4037181
2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid
CID 42533832
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol (CID 7123834) is (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol is O=[N+]([O-])c1cc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The InChIKey is XBMKODJDSTWVOB-WCXIOVBPSA-N. The full InChI is InChI=1S/C17H18N2O6S/c20-14-9-25-17(16(22)15(14)21)18-10-6-11(19(23)24)8-13(7-10)26-12-4-2-1-3-5-12/h1-8,14-18,20-22H,9H2/t14-,15-,16+,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol has a molecular weight of 378.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol is sourced from PubChem (CID 7123834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).