N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide

C18H20N2O6S — CID 71492229

IUPACN-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(Cc1ccccc1)=C(CO)CO
InChIInChI=1S/C18H20N2O6S/c21-12-16(13-22)15(10-14-6-2-1-3-7-14)11-19-27(25,26)18-9-5-4-8-17(18)20(23)24/h1-9,19,21-22H,10-13H2
InChIKeyZSHPIDFSKGZNBM-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.40
Rot. Bonds9

About N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide

N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide (PubChem CID 71492229) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide
PubChem CID71492229
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(Cc1ccccc1)=C(CO)CO
InChIInChI=1S/C18H20N2O6S/c21-12-16(13-22)15(10-14-6-2-1-3-7-14)11-19-27(25,26)18-9-5-4-8-17(18)20(23)24/h1-9,19,21-22H,10-13H2
InChIKeyZSHPIDFSKGZNBM-UHFFFAOYSA-N
XLogP1.40
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N'-hydroxy-2-[(2-nitrophenyl)sulfonylamino]ethanimidamide
CID 135248443
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454

Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide (CID 71492229) is N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC(Cc1ccccc1)=C(CO)CO.
What is the InChIKey of N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZSHPIDFSKGZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c21-12-16(13-22)15(10-14-6-2-1-3-7-14)11-19-27(25,26)18-9-5-4-8-17(18)20(23)24/h1-9,19,21-22H,10-13H2.
What are the key properties of N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide?
N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide has a molecular weight of 392.43 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 71492229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).