N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide

C12H17N3O4S — CID 62157307

IUPACN-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C12H17N3O4S/c1-12(2)7-11(12)14-20(18,19)10-6-8(15(16)17)4-5-9(10)13-3/h4-6,11,13-14H,7H2,1-3H3
InChIKeyZQPXUYZMAXQNLO-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.71
Rot. Bonds5

About N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide

N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 62157307) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID62157307
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C12H17N3O4S/c1-12(2)7-11(12)14-20(18,19)10-6-8(15(16)17)4-5-9(10)13-3/h4-6,11,13-14H,7H2,1-3H3
InChIKeyZQPXUYZMAXQNLO-UHFFFAOYSA-N
XLogP1.71
TPSA101.34 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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
4-amino-N-(2,2-dimethylcyclopropyl)-2-nitrobenzenesulfonamide
CID 62156942
2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
CID 79870393
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227659
2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197683
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
2-amino-N-(2,2-dimethylcyclopentyl)-4-nitrobenzenesulfonamide
CID 79870556

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide (CID 62157307) is N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1(C)C.
What is the InChIKey of N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is ZQPXUYZMAXQNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2)7-11(12)14-20(18,19)10-6-8(15(16)17)4-5-9(10)13-3/h4-6,11,13-14H,7H2,1-3H3.
What are the key properties of N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62157307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).