4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline

C14H15N3O4S — CID 4780636

IUPAC4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4S/c1-22(20,21)12-5-6-13(14(10-12)17(18)19)16-9-7-11-4-2-3-8-15-11/h2-6,8,10,16H,7,9H2,1H3
InChIKeyNSXMHXGWRQYQMK-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.05
Rot. Bonds6

About 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline

4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline (PubChem CID 4780636) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
PubChem CID4780636
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4S/c1-22(20,21)12-5-6-13(14(10-12)17(18)19)16-9-7-11-4-2-3-8-15-11/h2-6,8,10,16H,7,9H2,1H3
InChIKeyNSXMHXGWRQYQMK-UHFFFAOYSA-N
XLogP2.05
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline (CID 4780636) is 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline is CS(=O)(=O)c1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The InChIKey is NSXMHXGWRQYQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-22(20,21)12-5-6-13(14(10-12)17(18)19)16-9-7-11-4-2-3-8-15-11/h2-6,8,10,16H,7,9H2,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline has a molecular weight of 321.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 4780636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).