N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide

C13H21N3O4S — CID 62153273

IUPACN-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)9-15(5)21(19,20)12-8-10(16(17)18)6-7-11(12)14-4/h6-8,14H,9H2,1-5H3
InChIKeyRLLVTOSDZXYEOZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.30
Rot. Bonds5

About N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide

N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 62153273) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID62153273
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)9-15(5)21(19,20)12-8-10(16(17)18)6-7-11(12)14-4/h6-8,14H,9H2,1-5H3
InChIKeyRLLVTOSDZXYEOZ-UHFFFAOYSA-N
XLogP2.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227659
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-hydrazinyl-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61428525
N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 62145933
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847270

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide (CID 62153273) is N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is RLLVTOSDZXYEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,3)9-15(5)21(19,20)12-8-10(16(17)18)6-7-11(12)14-4/h6-8,14H,9H2,1-5H3.
What are the key properties of N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62153273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).