3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide

C14H12F3N3O4S — CID 118205938

IUPAC3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)/N=c1\ccc(C(F)(F)F)cn1O
InChIInChI=1S/C14H12F3N3O4S/c1-2-25(23,24)10-4-3-7-18-12(10)13(21)19-11-6-5-9(8-20(11)22)14(15,16)17/h3-8,22H,2H2,1H3/b19-11+
InChIKeyKYMNVDJRCUBHNK-YBFXNURJSA-N
MW375.33 g/mol
LogP1.67
Rot. Bonds3

About 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide

3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide (PubChem CID 118205938) has the molecular formula C14H12F3N3O4S and a molecular weight of 375.33 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide
PubChem CID118205938
Molecular FormulaC14H12F3N3O4S
Molecular Weight375.33 g/mol
Exact Mass375.05
IUPAC Name3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)/N=c1\ccc(C(F)(F)F)cn1O
InChIInChI=1S/C14H12F3N3O4S/c1-2-25(23,24)10-4-3-7-18-12(10)13(21)19-11-6-5-9(8-20(11)22)14(15,16)17/h3-8,22H,2H2,1H3/b19-11+
InChIKeyKYMNVDJRCUBHNK-YBFXNURJSA-N
XLogP1.67
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide (CID 118205938) is 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide is CCS(=O)(=O)c1cccnc1C(=O)/N=c1\ccc(C(F)(F)F)cn1O.
What is the InChIKey of 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide?
The InChIKey is KYMNVDJRCUBHNK-YBFXNURJSA-N. The full InChI is InChI=1S/C14H12F3N3O4S/c1-2-25(23,24)10-4-3-7-18-12(10)13(21)19-11-6-5-9(8-20(11)22)14(15,16)17/h3-8,22H,2H2,1H3/b19-11+.
What are the key properties of 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide?
3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide has a molecular weight of 375.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide is sourced from PubChem (CID 118205938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).