N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide

C11H17N3O4S — CID 62664934

IUPACN-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCCNCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-2-12-7-8-13-19(17,18)9-10-5-3-4-6-11(10)14(15)16/h3-6,12-13H,2,7-9H2,1H3
InChIKeyQIOMTFJVMQQWNW-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.62
Rot. Bonds8

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

N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 62664934) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID62664934
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCCNCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-2-12-7-8-13-19(17,18)9-10-5-3-4-6-11(10)14(15)16/h3-6,12-13H,2,7-9H2,1H3
InChIKeyQIOMTFJVMQQWNW-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
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-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
N-(2-methylpropoxy)-1-(2-nitrophenyl)methanesulfonamide
CID 82715134

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide (CID 62664934) is N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide is CCNCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is QIOMTFJVMQQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-2-12-7-8-13-19(17,18)9-10-5-3-4-6-11(10)14(15)16/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 62664934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).