N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C26H36N6O8S — CID 25172541

IUPACN-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O/N=C/CCCNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O8S/c1-17(34)29-23-25(36)24(35)22(16-33)39-26(23)40-27-14-4-5-15-28-41(37,38)21-12-8-19(9-13-21)31-30-18-6-10-20(11-7-18)32(2)3/h6-14,22-26,28,33,35-36H,4-5,15-16H2,1-3H3,(H,29,34)/b27-14+,31-30+/t22-,23-,24+,25-,26-/m1/s1
InChIKeyYDYFDEIRELWDFE-GCGVVVIPSA-N
MW592.68 g/mol
LogP1.17
Rot. Bonds13

About N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 25172541) has the molecular formula C26H36N6O8S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID25172541
Molecular FormulaC26H36N6O8S
Molecular Weight592.68 g/mol
Exact Mass592.23
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O/N=C/CCCNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O8S/c1-17(34)29-23-25(36)24(35)22(16-33)39-26(23)40-27-14-4-5-15-28-41(37,38)21-12-8-19(9-13-21)31-30-18-6-10-20(11-7-18)32(2)3/h6-14,22-26,28,33,35-36H,4-5,15-16H2,1-3H3,(H,29,34)/b27-14+,31-30+/t22-,23-,24+,25-,26-/m1/s1
InChIKeyYDYFDEIRELWDFE-GCGVVVIPSA-N
XLogP1.17
TPSA194.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 23675785
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 138743755
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]benzenesulfonamide
CID 143678928
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 89290998
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
CID 25053010
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 25172541) is N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@@H](O/N=C/CCCNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is YDYFDEIRELWDFE-GCGVVVIPSA-N. The full InChI is InChI=1S/C26H36N6O8S/c1-17(34)29-23-25(36)24(35)22(16-33)39-26(23)40-27-14-4-5-15-28-41(37,38)21-12-8-19(9-13-21)31-30-18-6-10-20(11-7-18)32(2)3/h6-14,22-26,28,33,35-36H,4-5,15-16H2,1-3H3,(H,29,34)/b27-14+,31-30+/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 592.68 g/mol, XLogP of 1.17, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 25172541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).