(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol

C18H20N2O6S — CID 124767305

IUPAC(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](Nc2cc(Sc3ccccc3)cc([N+](=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20N2O6S/c1-10-15(21)16(22)17(23)18(26-10)19-11-7-12(20(24)25)9-14(8-11)27-13-5-3-2-4-6-13/h2-10,15-19,21-23H,1H3/t10-,15+,16+,17+,18-/m0/s1
InChIKeyFLTTUASWHSPFOB-NKEQUCRHSA-N
MW392.43 g/mol
LogP1.99
Rot. Bonds5

About (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol (PubChem CID 124767305) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
PubChem CID124767305
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](Nc2cc(Sc3ccccc3)cc([N+](=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20N2O6S/c1-10-15(21)16(22)17(23)18(26-10)19-11-7-12(20(24)25)9-14(8-11)27-13-5-3-2-4-6-13/h2-10,15-19,21-23H,1H3/t10-,15+,16+,17+,18-/m0/s1
InChIKeyFLTTUASWHSPFOB-NKEQUCRHSA-N
XLogP1.99
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.99
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'}

Analyze (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767399
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 7123834
(2R,3R,4R,5S)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 98396915
2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124211
2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209
3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
CID 51422808
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7441601
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
(2R,3S,4S,5S,6R)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209507
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209508
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol (CID 124767305) is (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol is C[C@@H]1O[C@H](Nc2cc(Sc3ccccc3)cc([N+](=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The InChIKey is FLTTUASWHSPFOB-NKEQUCRHSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-10-15(21)16(22)17(23)18(26-10)19-11-7-12(20(24)25)9-14(8-11)27-13-5-3-2-4-6-13/h2-10,15-19,21-23H,1H3/t10-,15+,16+,17+,18-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol has a molecular weight of 392.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol is sourced from PubChem (CID 124767305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).