4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide

C12H18N2O5S — CID 43430440

IUPAC4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-4-5-9(2)13(3)20(18,19)10-6-7-12(15)11(8-10)14(16)17/h6-9,15H,4-5H2,1-3H3
InChIKeyXXLZDSFESZGDQA-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.11
Rot. Bonds6

About 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide

4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide (PubChem CID 43430440) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
PubChem CID43430440
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-4-5-9(2)13(3)20(18,19)10-6-7-12(15)11(8-10)14(16)17/h6-9,15H,4-5H2,1-3H3
InChIKeyXXLZDSFESZGDQA-UHFFFAOYSA-N
XLogP2.11
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
3-hydrazinyl-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82847669
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide (CID 43430440) is 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is XXLZDSFESZGDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-4-5-9(2)13(3)20(18,19)10-6-7-12(15)11(8-10)14(16)17/h6-9,15H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide?
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43430440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).