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

C14H9ClF3N3O4S — CID 4535281

IUPACN-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])C(=CNc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF3N3O4S/c15-10-2-4-11(5-3-10)26(24,25)13(21(22)23)8-20-12-6-1-9(7-19-12)14(16,17)18/h1-8H,(H,19,20)
InChIKeyLYOSLXHTFOTGSH-UHFFFAOYSA-N
MW407.76 g/mol
LogP3.72
Rot. Bonds5

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

N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 4535281) has the molecular formula C14H9ClF3N3O4S and a molecular weight of 407.76 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID4535281
Molecular FormulaC14H9ClF3N3O4S
Molecular Weight407.76 g/mol
Exact Mass407.00
IUPAC NameN-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])C(=CNc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF3N3O4S/c15-10-2-4-11(5-3-10)26(24,25)13(21(22)23)8-20-12-6-1-9(7-19-12)14(16,17)18/h1-8H,(H,19,20)
InChIKeyLYOSLXHTFOTGSH-UHFFFAOYSA-N
XLogP3.72
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 53.72
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-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 4535281) is N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])C(=CNc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LYOSLXHTFOTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O4S/c15-10-2-4-11(5-3-10)26(24,25)13(21(22)23)8-20-12-6-1-9(7-19-12)14(16,17)18/h1-8H,(H,19,20).
What are the key properties of N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 407.76 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 4535281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).