2-nitro-N-octan-2-ylbenzenesulfonamide

C14H22N2O4S — CID 19684217

IUPAC2-nitro-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-3-4-5-6-9-12(2)15-21(19,20)14-11-8-7-10-13(14)16(17)18/h7-8,10-12,15H,3-6,9H2,1-2H3
InChIKeyWLWUIQSUTQYYEZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.23
Rot. Bonds9

About 2-nitro-N-octan-2-ylbenzenesulfonamide

2-nitro-N-octan-2-ylbenzenesulfonamide (PubChem CID 19684217) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-nitro-N-octan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-octan-2-ylbenzenesulfonamide
PubChem CID19684217
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-nitro-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-3-4-5-6-9-12(2)15-21(19,20)14-11-8-7-10-13(14)16(17)18/h7-8,10-12,15H,3-6,9H2,1-2H3
InChIKeyWLWUIQSUTQYYEZ-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
2-hydroxy-N-octan-2-ylbenzenesulfonamide
CID 81241205
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
2-nitro-N-nonan-2-ylaniline
CID 43718170
2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide
CID 106008883
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
CID 122202507
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-octan-2-ylbenzenesulfonamide?
The IUPAC name of 2-nitro-N-octan-2-ylbenzenesulfonamide (CID 19684217) is 2-nitro-N-octan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-nitro-N-octan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-nitro-N-octan-2-ylbenzenesulfonamide is CCCCCCC(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-octan-2-ylbenzenesulfonamide?
The InChIKey is WLWUIQSUTQYYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-4-5-6-9-12(2)15-21(19,20)14-11-8-7-10-13(14)16(17)18/h7-8,10-12,15H,3-6,9H2,1-2H3.
What are the key properties of 2-nitro-N-octan-2-ylbenzenesulfonamide?
2-nitro-N-octan-2-ylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-octan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19684217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).