3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine

C12H19N3O4S — CID 80791907

IUPAC3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-7-13-10-5-4-6-11(12(10)15(16)17)14-8-9-20(2,18)19/h4-6,13-14H,3,7-9H2,1-2H3
InChIKeyRLEANCNEOBBUED-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.87
Rot. Bonds8

About 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80791907) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80791907
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-7-13-10-5-4-6-11(12(10)15(16)17)14-8-9-20(2,18)19/h4-6,13-14H,3,7-9H2,1-2H3
InChIKeyRLEANCNEOBBUED-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80791907) is 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(NCCS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is RLEANCNEOBBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-7-13-10-5-4-6-11(12(10)15(16)17)14-8-9-20(2,18)19/h4-6,13-14H,3,7-9H2,1-2H3.
What are the key properties of 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-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 3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80791907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).