2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide

C13H19N3O4S — CID 79870393

IUPAC2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
SMILESCC1(C)CCCC1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H19N3O4S/c1-13(2)7-3-4-12(13)15-21(19,20)11-8-9(16(17)18)5-6-10(11)14/h5-6,8,12,15H,3-4,7,14H2,1-2H3
InChIKeyGTKNXLRKKQILMR-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.03
Rot. Bonds4

About 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide

2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide (PubChem CID 79870393) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
PubChem CID79870393
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
SMILESCC1(C)CCCC1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H19N3O4S/c1-13(2)7-3-4-12(13)15-21(19,20)11-8-9(16(17)18)5-6-10(11)14/h5-6,8,12,15H,3-4,7,14H2,1-2H3
InChIKeyGTKNXLRKKQILMR-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)-4-nitrobenzenesulfonamide
CID 79870556
3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
CID 115993737
2-amino-N-(2,2-dimethylcyclopentyl)-4-methylbenzenesulfonamide
CID 79861056
2-amino-N-(2,2-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 79861785
2-amino-N-(3-methylcyclohexyl)-5-nitrobenzenesulfonamide
CID 62146579
5-amino-N-(2,2-dimethylcyclopentyl)-2,3-dimethylbenzenesulfonamide
CID 79860965
2-amino-5-nitro-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 62147944
N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
CID 97003937
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307
2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
CID 79871473
4-amino-N-(2,2-dimethylcyclopentyl)-2-methoxybenzenesulfonamide
CID 79861704

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide (CID 79870393) is 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide is CC1(C)CCCC1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide?
The InChIKey is GTKNXLRKKQILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2)7-3-4-12(13)15-21(19,20)11-8-9(16(17)18)5-6-10(11)14/h5-6,8,12,15H,3-4,7,14H2,1-2H3.
What are the key properties of 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide?
2-amino-N-(2,2-dimethylcyclopentyl)-5-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 2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 79870393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).