N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide

C11H16N2O5S — CID 126536411

IUPACN-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)c1ccc(S(=O)(=O)NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-3-8(4-2)10-6-5-9(19(17,18)12-14)7-11(10)13(15)16/h5-8,12,14H,3-4H2,1-2H3
InChIKeyHFQUHSRFSLVDFV-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.17
Rot. Bonds6

About N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide

N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide (PubChem CID 126536411) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
PubChem CID126536411
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC NameN-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)c1ccc(S(=O)(=O)NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-3-8(4-2)10-6-5-9(19(17,18)12-14)7-11(10)13(15)16/h5-8,12,14H,3-4H2,1-2H3
InChIKeyHFQUHSRFSLVDFV-UHFFFAOYSA-N
XLogP2.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390
(2R)-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]butanoic acid
CID 82843747
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide?
The IUPAC name of N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide (CID 126536411) is N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide is CCC(CC)c1ccc(S(=O)(=O)NO)cc1[N+](=O)[O-].
What is the InChIKey of N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide?
The InChIKey is HFQUHSRFSLVDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-3-8(4-2)10-6-5-9(19(17,18)12-14)7-11(10)13(15)16/h5-8,12,14H,3-4H2,1-2H3.
What are the key properties of N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide?
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 126536411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).