N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine

C15H12F3N3O4S — CID 4598760

IUPACN-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc(S(=O)(=O)C(=CNc2ccc(C(F)(F)F)cn2)[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O4S/c1-10-2-5-12(6-3-10)26(24,25)14(21(22)23)9-20-13-7-4-11(8-19-13)15(16,17)18/h2-9H,1H3,(H,19,20)
InChIKeyUHAPVCFBFHSIRT-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.37
Rot. Bonds5

About N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine

N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 4598760) has the molecular formula C15H12F3N3O4S and a molecular weight of 387.34 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID4598760
Molecular FormulaC15H12F3N3O4S
Molecular Weight387.34 g/mol
Exact Mass387.05
IUPAC NameN-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc(S(=O)(=O)C(=CNc2ccc(C(F)(F)F)cn2)[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O4S/c1-10-2-5-12(6-3-10)26(24,25)14(21(22)23)9-20-13-7-4-11(8-19-13)15(16,17)18/h2-9H,1H3,(H,19,20)
InChIKeyUHAPVCFBFHSIRT-UHFFFAOYSA-N
XLogP3.37
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.37
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 N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 4598760) is N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine is Cc1ccc(S(=O)(=O)C(=CNc2ccc(C(F)(F)F)cn2)[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UHAPVCFBFHSIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4S/c1-10-2-5-12(6-3-10)26(24,25)14(21(22)23)9-20-13-7-4-11(8-19-13)15(16,17)18/h2-9H,1H3,(H,19,20).
What are the key properties of N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 387.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 4598760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).