4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide

C12H18N2O5S — CID 43295273

IUPAC4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-3-4-5-8-13(2)20(18,19)10-6-7-12(15)11(9-10)14(16)17/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyTVDXYYYLKDMDPM-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.11
Rot. Bonds7

About 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide

4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide (PubChem CID 43295273) 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-pentylbenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
PubChem CID43295273
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-3-4-5-8-13(2)20(18,19)10-6-7-12(15)11(9-10)14(16)17/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyTVDXYYYLKDMDPM-UHFFFAOYSA-N
XLogP2.11
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', '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

4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
CID 54589471
2-nitro-4-octadecylphenol
CID 19847264
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide (CID 43295273) is 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide?
The InChIKey is TVDXYYYLKDMDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-4-5-8-13(2)20(18,19)10-6-7-12(15)11(9-10)14(16)17/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of 4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide?
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 2.11, 7 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-pentylbenzenesulfonamide is sourced from PubChem (CID 43295273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).