4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide

C13H18N2O9S — CID 72836884

IUPAC4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C13H18N2O9S/c1-23-13-12(18)11(17)10(16)9(24-13)6-14-25(21,22)8-4-2-7(3-5-8)15(19)20/h2-5,9-14,16-18H,6H2,1H3/t9-,10-,11?,12+,13?/m1/s1
InChIKeyXMBJCYIDIWGUNQ-SRMYXAEUSA-N
MW378.36 g/mol
LogP-1.67
Rot. Bonds6

About 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide

4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (PubChem CID 72836884) has the molecular formula C13H18N2O9S and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
PubChem CID72836884
Molecular FormulaC13H18N2O9S
Molecular Weight378.36 g/mol
Exact Mass378.07
IUPAC Name4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C13H18N2O9S/c1-23-13-12(18)11(17)10(16)9(24-13)6-14-25(21,22)8-4-2-7(3-5-8)15(19)20/h2-5,9-14,16-18H,6H2,1H3/t9-,10-,11?,12+,13?/m1/s1
InChIKeyXMBJCYIDIWGUNQ-SRMYXAEUSA-N
XLogP-1.67
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
CID 123627153
2,4,6-trimethyl-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
CID 123539226
4-sulfamoyl-N-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 166628221
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate
CID 643232
(E)-2-phenyl-N-[[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]ethenesulfonamide
CID 118581595
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 69416220
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-nitrophenyl)sulfonylamino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 10121007
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38S,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 16717383

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (CID 72836884) is 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is COC1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is XMBJCYIDIWGUNQ-SRMYXAEUSA-N. The full InChI is InChI=1S/C13H18N2O9S/c1-23-13-12(18)11(17)10(16)9(24-13)6-14-25(21,22)8-4-2-7(3-5-8)15(19)20/h2-5,9-14,16-18H,6H2,1H3/t9-,10-,11?,12+,13?/m1/s1.
What are the key properties of 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 378.36 g/mol, XLogP of -1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 72836884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).