N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide

C10H8N4O5S — CID 43328091

IUPACN,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESN#CCN(CC#N)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O5S/c11-3-5-13(6-4-12)20(18,19)8-1-2-10(15)9(7-8)14(16)17/h1-2,7,15H,5-6H2
InChIKeySIDKWBHZRPKALT-UHFFFAOYSA-N
MW296.26 g/mol
LogP0.34
Rot. Bonds5

About N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide

N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 43328091) has the molecular formula C10H8N4O5S and a molecular weight of 296.26 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID43328091
Molecular FormulaC10H8N4O5S
Molecular Weight296.26 g/mol
Exact Mass296.02
IUPAC NameN,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESN#CCN(CC#N)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O5S/c11-3-5-13(6-4-12)20(18,19)8-1-2-10(15)9(7-8)14(16)17/h1-2,7,15H,5-6H2
InChIKeySIDKWBHZRPKALT-UHFFFAOYSA-N
XLogP0.34
TPSA148.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 107481597
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 2777388
4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 43328091) is N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide is N#CCN(CC#N)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is SIDKWBHZRPKALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5S/c11-3-5-13(6-4-12)20(18,19)8-1-2-10(15)9(7-8)14(16)17/h1-2,7,15H,5-6H2.
What are the key properties of N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 296.26 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43328091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).