3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide

C13H19N3O4S — CID 115993737

IUPAC3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCC1(C)CCCC1NS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-13(2)8-4-7-11(13)15-21(19,20)10-6-3-5-9(14)12(10)16(17)18/h3,5-6,11,15H,4,7-8,14H2,1-2H3
InChIKeyQLIREIHZUDUPDP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.03
Rot. Bonds4

About 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide

3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide (PubChem CID 115993737) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
PubChem CID115993737
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCC1(C)CCCC1NS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-13(2)8-4-7-11(13)15-21(19,20)10-6-3-5-9(14)12(10)16(17)18/h3,5-6,11,15H,4,7-8,14H2,1-2H3
InChIKeyQLIREIHZUDUPDP-UHFFFAOYSA-N
XLogP2.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.03
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

2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
CID 79870393
2-amino-N-(2,2-dimethylcyclopentyl)-4-nitrobenzenesulfonamide
CID 79870556
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
2-amino-N-(2,2-dimethylcyclopentyl)-4-methylbenzenesulfonamide
CID 79861056
3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 115993380
N-(2,2-dimethylcyclopentyl)-2-fluorobenzenesulfonamide
CID 79833951
2-amino-6-chloro-N-(2,2-dimethylcyclopentyl)benzenesulfonamide
CID 79860879
2-amino-N-(2,2-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 79861785
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993750
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-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide (CID 115993737) is 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide is CC1(C)CCCC1NS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
The InChIKey is QLIREIHZUDUPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2)8-4-7-11(13)15-21(19,20)10-6-3-5-9(14)12(10)16(17)18/h3,5-6,11,15H,4,7-8,14H2,1-2H3.
What are the key properties of 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).