4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide

C13H20N2O6S — CID 170858151

IUPAC4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)cc1
InChIInChI=1S/C13H20N2O6S/c1-8-3-5-10(6-4-8)22(20,21)15-14-7-11(17)13(19)12(18)9(2)16/h3-7,9,11-13,15-19H,1-2H3/b14-7+/t9-,11+,12+,13-/m0/s1
InChIKeyVLBLVBNKLKRXDQ-XIIJBSTASA-N
MW332.38 g/mol
LogP-1.28
Rot. Bonds7

About 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide

4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide (PubChem CID 170858151) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide
PubChem CID170858151
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Name4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)cc1
InChIInChI=1S/C13H20N2O6S/c1-8-3-5-10(6-4-8)22(20,21)15-14-7-11(17)13(19)12(18)9(2)16/h3-7,9,11-13,15-19H,1-2H3/b14-7+/t9-,11+,12+,13-/m0/s1
InChIKeyVLBLVBNKLKRXDQ-XIIJBSTASA-N
XLogP-1.28
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide with MolForge

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Related Compounds

N-[(E)-2-diethoxyphosphorylpropylideneamino]-4-methylbenzenesulfonamide
CID 11760221
4-methyl-N-[(Z)-3-methylbut-2-enylideneamino]benzenesulfonamide
CID 101106192
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
CID 162411258
4-methyl-N-[(E)-3-tri(propan-2-yl)silylprop-2-ynylideneamino]benzenesulfonamide
CID 166436835
N-(2-methylpropylideneamino)benzenesulfonamide
CID 4149632
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
2-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 2897793
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
bromoethene;4-methyl-N-(methylideneamino)benzenesulfonamide
CID 123614271
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide (CID 170858151) is 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)cc1.
What is the InChIKey of 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide?
The InChIKey is VLBLVBNKLKRXDQ-XIIJBSTASA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-8-3-5-10(6-4-8)22(20,21)15-14-7-11(17)13(19)12(18)9(2)16/h3-7,9,11-13,15-19H,1-2H3/b14-7+/t9-,11+,12+,13-/m0/s1.
What are the key properties of 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide?
4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of -1.28, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide is sourced from PubChem (CID 170858151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).