N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide

C15H14F3N3O5S2 — CID 163643101

IUPACN-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C15H14F3N3O5S2/c1-2-27(23,24)12-4-3-7-20-13(12)14(22)21-11-8-9(5-6-10(11)19)28(25,26)15(16,17)18/h3-8H,2,19H2,1H3,(H,21,22)
InChIKeyIFZATYKMNSWJPT-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.00
Rot. Bonds5

About N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide

N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide (PubChem CID 163643101) has the molecular formula C15H14F3N3O5S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide
PubChem CID163643101
Molecular FormulaC15H14F3N3O5S2
Molecular Weight437.42 g/mol
Exact Mass437.03
IUPAC NameN-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C15H14F3N3O5S2/c1-2-27(23,24)12-4-3-7-20-13(12)14(22)21-11-8-9(5-6-10(11)19)28(25,26)15(16,17)18/h3-8H,2,19H2,1H3,(H,21,22)
InChIKeyIFZATYKMNSWJPT-UHFFFAOYSA-N
XLogP2.00
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide?
The IUPAC name of N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide (CID 163643101) is N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide is CCS(=O)(=O)c1cccnc1C(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1N.
What is the InChIKey of N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide?
The InChIKey is IFZATYKMNSWJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S2/c1-2-27(23,24)12-4-3-7-20-13(12)14(22)21-11-8-9(5-6-10(11)19)28(25,26)15(16,17)18/h3-8H,2,19H2,1H3,(H,21,22).
What are the key properties of N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide?
N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(trifluoromethylsulfonyl)phenyl]-3-ethylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 163643101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).