2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide

C12H19N3O4S — CID 120825235

IUPAC2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)NC
InChIInChI=1S/C12H19N3O4S/c1-4-10-5-6-11(15(16)17)7-12(10)20(18,19)14-8-9(2)13-3/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyDRDUIAFDGUVRQL-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.04
Rot. Bonds7

About 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide

2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide (PubChem CID 120825235) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
PubChem CID120825235
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)NC
InChIInChI=1S/C12H19N3O4S/c1-4-10-5-6-11(15(16)17)7-12(10)20(18,19)14-8-9(2)13-3/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyDRDUIAFDGUVRQL-UHFFFAOYSA-N
XLogP1.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.04
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-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974535
2-[(2-ethyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 86854819
N-(2-amino-1-cyclopentylethyl)-2-ethyl-5-nitrobenzenesulfonamide
CID 120585203
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
5-nitro-N-phenyl-2-propylbenzenesulfonamide
CID 71431777
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-[1-(aminomethyl)cyclopentyl]-2-ethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119981059
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide (CID 120825235) is 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)NC.
What is the InChIKey of 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide?
The InChIKey is DRDUIAFDGUVRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-10-5-6-11(15(16)17)7-12(10)20(18,19)14-8-9(2)13-3/h5-7,9,13-14H,4,8H2,1-3H3.
What are the key properties of 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide?
2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 120825235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).