3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine

C12H18N2O4S — CID 65092733

IUPAC3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4S/c1-2-19(17,18)8-4-7-13-10-11-5-3-6-12(9-11)14(15)16/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyAGSHQOKGDBCINF-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.51
Rot. Bonds8

About 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine

3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine (PubChem CID 65092733) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
PubChem CID65092733
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4S/c1-2-19(17,18)8-4-7-13-10-11-5-3-6-12(9-11)14(15)16/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyAGSHQOKGDBCINF-UHFFFAOYSA-N
XLogP1.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
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,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
[3-[(3-ethylsulfonylpropylamino)methyl]phenyl]methanol
CID 107230636
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
1-nitro-3-(2-propylsulfonylethyl)benzene
CID 159333189

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine (CID 65092733) is 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine is CCS(=O)(=O)CCCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
The InChIKey is AGSHQOKGDBCINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-19(17,18)8-4-7-13-10-11-5-3-6-12(9-11)14(15)16/h3,5-6,9,13H,2,4,7-8,10H2,1H3.
What are the key properties of 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine has a molecular weight of 286.35 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 65092733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).