3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide

C11H17N3O4S — CID 62659310

IUPAC3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
SMILESCNCCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13-5-4-12-3/h6-7,12-13H,4-5H2,1-3H3
InChIKeyHBNXKNXMDRMALG-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.71
Rot. Bonds6

About 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide

3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide (PubChem CID 62659310) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
PubChem CID62659310
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
SMILESCNCCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13-5-4-12-3/h6-7,12-13H,4-5H2,1-3H3
InChIKeyHBNXKNXMDRMALG-UHFFFAOYSA-N
XLogP0.71
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
3,4-dimethyl-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
CID 16644692
N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
CID 14723805
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide (CID 62659310) is 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide is CNCCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is HBNXKNXMDRMALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13-5-4-12-3/h6-7,12-13H,4-5H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide?
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62659310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).