1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine

C12H19N3O4S — CID 80812867

IUPAC1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCCCS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-13-10-6-4-7-11(12(10)15(16)17)14-8-5-9-20(2,18)19/h4,6-7,13-14H,3,5,8-9H2,1-2H3
InChIKeyWQWVLCKOPSRSLS-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.87
Rot. Bonds8

About 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80812867) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
PubChem CID80812867
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCCCS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-13-10-6-4-7-11(12(10)15(16)17)14-8-5-9-20(2,18)19/h4,6-7,13-14H,3,5,8-9H2,1-2H3
InChIKeyWQWVLCKOPSRSLS-UHFFFAOYSA-N
XLogP1.87
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
CID 169261456
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine (CID 80812867) is 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCCCS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is WQWVLCKOPSRSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-13-10-6-4-7-11(12(10)15(16)17)14-8-5-9-20(2,18)19/h4,6-7,13-14H,3,5,8-9H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 301.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80812867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).