2-(4-methylpentoxy)-5-nitrobenzenesulfonamide

C12H18N2O5S — CID 83157782

IUPAC2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
SMILESCC(C)CCCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H18N2O5S/c1-9(2)4-3-7-19-11-6-5-10(14(15)16)8-12(11)20(13,17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H2,13,17,18)
InChIKeyIPJXGPACGWHHGF-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.06
Rot. Bonds7

About 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide

2-(4-methylpentoxy)-5-nitrobenzenesulfonamide (PubChem CID 83157782) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
PubChem CID83157782
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
SMILESCC(C)CCCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H18N2O5S/c1-9(2)4-3-7-19-11-6-5-10(14(15)16)8-12(11)20(13,17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H2,13,17,18)
InChIKeyIPJXGPACGWHHGF-UHFFFAOYSA-N
XLogP2.06
TPSA112.53 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 ≤ 52.06
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

2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
5-nitro-2-prop-2-ynoxybenzenesulfonamide
CID 82921555
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
3-methyl-4-(4-methylpentoxy)benzenesulfonamide
CID 83158353
2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
CID 47464103
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide (CID 83157782) is 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide is CC(C)CCCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide?
The InChIKey is IPJXGPACGWHHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(2)4-3-7-19-11-6-5-10(14(15)16)8-12(11)20(13,17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H2,13,17,18).
What are the key properties of 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide?
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 83157782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).