3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide

C12H19N3O4S — CID 115993613

IUPAC3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-9(2)5-4-8-14-20(18,19)11-7-3-6-10(13)12(11)15(16)17/h3,6-7,9,14H,4-5,8,13H2,1-2H3
InChIKeyDHSOLZBKRUERSU-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.89
Rot. Bonds7

About 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide

3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide (PubChem CID 115993613) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
PubChem CID115993613
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-9(2)5-4-8-14-20(18,19)11-7-3-6-10(13)12(11)15(16)17/h3,6-7,9,14H,4-5,8,13H2,1-2H3
InChIKeyDHSOLZBKRUERSU-UHFFFAOYSA-N
XLogP1.89
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115992956
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 61126637
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide
CID 107814631
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide (CID 115993613) is 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide is CC(C)CCCNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The InChIKey is DHSOLZBKRUERSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)5-4-8-14-20(18,19)11-7-3-6-10(13)12(11)15(16)17/h3,6-7,9,14H,4-5,8,13H2,1-2H3.
What are the key properties of 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).