3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide

C12H17N3O4S — CID 115993381

IUPAC3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c13-10-6-3-7-11(12(10)15(16)17)20(18,19)14-8-9-4-1-2-5-9/h3,6-7,9,14H,1-2,4-5,8,13H2
InChIKeyZSRUOGFIVHLAFV-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.65
Rot. Bonds5

About 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide

3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide (PubChem CID 115993381) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
PubChem CID115993381
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c13-10-6-3-7-11(12(10)15(16)17)20(18,19)14-8-9-4-1-2-5-9/h3,6-7,9,14H,1-2,4-5,8,13H2
InChIKeyZSRUOGFIVHLAFV-UHFFFAOYSA-N
XLogP1.65
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.65
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-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
5-amino-N-(cyclohexylmethyl)naphthalene-1-sulfonamide;hydrochloride
CID 22932490
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
2-cyano-N-(cyclopentylmethyl)benzenesulfonamide
CID 43317177

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide (CID 115993381) is 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide is Nc1cccc(S(=O)(=O)NCC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
The InChIKey is ZSRUOGFIVHLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-10-6-3-7-11(12(10)15(16)17)20(18,19)14-8-9-4-1-2-5-9/h3,6-7,9,14H,1-2,4-5,8,13H2.
What are the key properties of 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).