3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide

C11H17N3O4S — CID 112675281

IUPAC3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-3-8(4-2)13-19(17,18)10-7-5-6-9(12)11(10)14(15)16/h5-8,13H,3-4,12H2,1-2H3
InChIKeyBPDXNXKMAOZHJC-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.64
Rot. Bonds6

About 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide

3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 112675281) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
PubChem CID112675281
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-3-8(4-2)13-19(17,18)10-7-5-6-9(12)11(10)14(15)16/h5-8,13H,3-4,12H2,1-2H3
InChIKeyBPDXNXKMAOZHJC-UHFFFAOYSA-N
XLogP1.64
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-amino-N-(1-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 112675246
3-amino-2-methyl-N-pentan-3-ylbenzenesulfonamide
CID 29302571
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
3-amino-2-nitrobenzenesulfonic acid
CID 22146051

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide (CID 112675281) is 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is BPDXNXKMAOZHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-8(4-2)13-19(17,18)10-7-5-6-9(12)11(10)14(15)16/h5-8,13H,3-4,12H2,1-2H3.
What are the key properties of 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide?
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 112675281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).