N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide

C11H17N3O4S — CID 76850007

IUPACN-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCN(C)CCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-13(2)7-6-12-19(17,18)9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyYBNYZUAUOSLDSZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.58
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide

N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 76850007) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
PubChem CID76850007
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCN(C)CCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-13(2)7-6-12-19(17,18)9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyYBNYZUAUOSLDSZ-UHFFFAOYSA-N
XLogP0.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.58
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'}

Analyze N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92680389
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N-[2-(dimethylamino)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106032445
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide (CID 76850007) is N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide is CN(C)CCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is YBNYZUAUOSLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13(2)7-6-12-19(17,18)9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 76850007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).