N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide

C12H15N3O5S — CID 61123919

IUPACN-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c1-3-12(4-2,8-13)14-21(19,20)9-5-6-11(16)10(7-9)15(17)18/h5-7,14,16H,3-4H2,1-2H3
InChIKeyXGVHDIWJQDUFGN-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.66
Rot. Bonds6

About N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 61123919) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID61123919
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c1-3-12(4-2,8-13)14-21(19,20)9-5-6-11(16)10(7-9)15(17)18/h5-7,14,16H,3-4H2,1-2H3
InChIKeyXGVHDIWJQDUFGN-UHFFFAOYSA-N
XLogP1.66
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
CID 61123518
N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
CID 19684129
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
CID 61123913
3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
CID 61122321
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 61123919) is N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide is CCC(C#N)(CC)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is XGVHDIWJQDUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-3-12(4-2,8-13)14-21(19,20)9-5-6-11(16)10(7-9)15(17)18/h5-7,14,16H,3-4H2,1-2H3.
What are the key properties of N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61123919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).