1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine

C12H18N2O4S — CID 64629572

IUPAC1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-9(8-19(3,17)18)13-10(2)11-6-4-5-7-12(11)14(15)16/h4-7,9-10,13H,8H2,1-3H3
InChIKeySZYBBKDZZHNWLD-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.68
Rot. Bonds6

About 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine

1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine (PubChem CID 64629572) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
PubChem CID64629572
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-9(8-19(3,17)18)13-10(2)11-6-4-5-7-12(11)14(15)16/h4-7,9-10,13H,8H2,1-3H3
InChIKeySZYBBKDZZHNWLD-UHFFFAOYSA-N
XLogP1.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}

Analyze 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
CID 115893071
1-methylsulfonyl-N-[1-(2-propan-2-yloxyphenyl)ethyl]propan-2-amine
CID 64631767
N-[1-(2-nitrophenyl)ethyl]-1-pyrazol-1-ylpropan-2-amine
CID 43749316
(1R)-1-(4-chlorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81349871
1-(2-nitrophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43147647
(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81348173
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
(1S)-1-cyclopentyl-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81385572
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
CID 103717084

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine (CID 64629572) is 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine is CC(CS(C)(=O)=O)NC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine?
The InChIKey is SZYBBKDZZHNWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(8-19(3,17)18)13-10(2)11-6-4-5-7-12(11)14(15)16/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine?
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine has a molecular weight of 286.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine is sourced from PubChem (CID 64629572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).