1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide

C12H9F3N2O2S2 — CID 11209828

IUPAC1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide
SMILESO=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S2/c13-12(14,15)21(18,19)17-10-6-7-16-8-11(10)20-9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKeyALOKHRRVYXMQQV-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.49
Rot. Bonds4

About 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide

1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide (PubChem CID 11209828) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide
PubChem CID11209828
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Name1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide
SMILESO=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S2/c13-12(14,15)21(18,19)17-10-6-7-16-8-11(10)20-9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKeyALOKHRRVYXMQQV-UHFFFAOYSA-N
XLogP3.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide (CID 11209828) is 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide is O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide?
The InChIKey is ALOKHRRVYXMQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c13-12(14,15)21(18,19)17-10-6-7-16-8-11(10)20-9-4-2-1-3-5-9/h1-8H,(H,16,17).
What are the key properties of 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide?
1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide has a molecular weight of 334.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide is sourced from PubChem (CID 11209828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).