N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide

C12H20N4O4S — CID 106343361

IUPACN-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
SMILESCCNc1cccc(NCCS(=O)(=O)NCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-13-10-6-5-7-11(12(10)16(17)18)14-8-9-21(19,20)15-4-2/h5-7,13-15H,3-4,8-9H2,1-2H3
InChIKeyJFFOLJDYRXKBOU-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.38
Rot. Bonds9

About N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide

N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide (PubChem CID 106343361) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
PubChem CID106343361
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
SMILESCCNc1cccc(NCCS(=O)(=O)NCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-13-10-6-5-7-11(12(10)16(17)18)14-8-9-21(19,20)15-4-2/h5-7,13-15H,3-4,8-9H2,1-2H3
InChIKeyJFFOLJDYRXKBOU-UHFFFAOYSA-N
XLogP1.38
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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CID 80812867
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
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CID 80766771

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide?
The IUPAC name of N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide (CID 106343361) is N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide.
What is the SMILES notation for N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide?
The canonical SMILES for N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide is CCNc1cccc(NCCS(=O)(=O)NCC)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide?
The InChIKey is JFFOLJDYRXKBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-13-10-6-5-7-11(12(10)16(17)18)14-8-9-21(19,20)15-4-2/h5-7,13-15H,3-4,8-9H2,1-2H3.
What are the key properties of N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide?
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide is sourced from PubChem (CID 106343361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).