N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide

C11H17N3O4S — CID 62688255

IUPACN-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCN)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H17N3O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13(3)5-4-12/h6-7H,4-5,12H2,1-3H3
InChIKeyCERAWNLYHLIDAG-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.79
Rot. Bonds5

About N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide

N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide (PubChem CID 62688255) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
PubChem CID62688255
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCN)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H17N3O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13(3)5-4-12/h6-7H,4-5,12H2,1-3H3
InChIKeyCERAWNLYHLIDAG-UHFFFAOYSA-N
XLogP0.79
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.79
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-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 106441679
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 63224650
4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 115887101
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide (CID 62688255) is N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCN)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The InChIKey is CERAWNLYHLIDAG-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(3)5-4-12/h6-7H,4-5,12H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62688255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).