N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide

C11H17N3O4S — CID 43545958

IUPACN-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O4S/c1-19(17,18)13-9-8-12-7-6-10-2-4-11(5-3-10)14(15)16/h2-5,12-13H,6-9H2,1H3
InChIKeyOYSFFBWJFMAOSV-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.28
Rot. Bonds8

About N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide

N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide (PubChem CID 43545958) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
PubChem CID43545958
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O4S/c1-19(17,18)13-9-8-12-7-6-10-2-4-11(5-3-10)14(15)16/h2-5,12-13H,6-9H2,1H3
InChIKeyOYSFFBWJFMAOSV-UHFFFAOYSA-N
XLogP0.28
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.28
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-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
CID 57203942
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905303

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide (CID 43545958) is N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide?
The InChIKey is OYSFFBWJFMAOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-19(17,18)13-9-8-12-7-6-10-2-4-11(5-3-10)14(15)16/h2-5,12-13H,6-9H2,1H3.
What are the key properties of N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide?
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 43545958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).