N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide

C11H17N3O4S — CID 102676019

IUPACN-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-9(13-7-8-19(17,18)12-2)10-5-3-4-6-11(10)14(15)16/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyXIXRAUSKMPPXBY-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.79
Rot. Bonds7

About N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide

N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide (PubChem CID 102676019) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
PubChem CID102676019
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-9(13-7-8-19(17,18)12-2)10-5-3-4-6-11(10)14(15)16/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyXIXRAUSKMPPXBY-UHFFFAOYSA-N
XLogP0.79
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.79
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

1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103788038
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
CID 43147574
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 104860613
1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
CID 103906001
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide
CID 75442618
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 64629572
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 97047892

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide (CID 102676019) is N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide is CNS(=O)(=O)CCNC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide?
The InChIKey is XIXRAUSKMPPXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-9(13-7-8-19(17,18)12-2)10-5-3-4-6-11(10)14(15)16/h3-6,9,12-13H,7-8H2,1-2H3.
What are the key properties of N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide?
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide is sourced from PubChem (CID 102676019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).