6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine

C14H15N3O4S — CID 174961857

IUPAC6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine
SMILESCC(c1ccccc1)c1cc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-9(10-6-4-3-5-7-10)11-8-12(22(2,20)21)16-14(15)13(11)17(18)19/h3-9H,1-2H3,(H2,15,16)
InChIKeyONEBDXSADXPWAL-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.13
Rot. Bonds4

About 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine

6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine (PubChem CID 174961857) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine
PubChem CID174961857
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine
SMILESCC(c1ccccc1)c1cc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-9(10-6-4-3-5-7-10)11-8-12(22(2,20)21)16-14(15)13(11)17(18)19/h3-9H,1-2H3,(H2,15,16)
InChIKeyONEBDXSADXPWAL-UHFFFAOYSA-N
XLogP2.13
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
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'}

Analyze 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-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

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine?
The IUPAC name of 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine (CID 174961857) is 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine?
The canonical SMILES for 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine is CC(c1ccccc1)c1cc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine?
The InChIKey is ONEBDXSADXPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9(10-6-4-3-5-7-10)11-8-12(22(2,20)21)16-14(15)13(11)17(18)19/h3-9H,1-2H3,(H2,15,16).
What are the key properties of 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine?
6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine has a molecular weight of 321.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 174961857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).