N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide

C23H19ClF2N2O3S — CID 143531103

IUPACN-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide
SMILESC=CC(F)(F)c1ccc(-c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3Cl)cn2)cc1
InChIInChI=1S/C23H19ClF2N2O3S/c1-3-23(25,26)18-8-4-15(5-9-18)21-11-7-17(14-27-21)22(29)28-13-16-6-10-19(12-20(16)24)32(2,30)31/h3-12,14H,1,13H2,2H3,(H,28,29)
InChIKeyQPLLEQRPFZORKS-UHFFFAOYSA-N
MW476.93 g/mol
LogP5.01
Rot. Bonds7

About N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide

N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide (PubChem CID 143531103) has the molecular formula C23H19ClF2N2O3S and a molecular weight of 476.93 g/mol. Its IUPAC name is N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide
PubChem CID143531103
Molecular FormulaC23H19ClF2N2O3S
Molecular Weight476.93 g/mol
Exact Mass476.08
IUPAC NameN-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide
SMILESC=CC(F)(F)c1ccc(-c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3Cl)cn2)cc1
InChIInChI=1S/C23H19ClF2N2O3S/c1-3-23(25,26)18-8-4-15(5-9-18)21-11-7-17(14-27-21)22(29)28-13-16-6-10-19(12-20(16)24)32(2,30)31/h3-12,14H,1,13H2,2H3,(H,28,29)
InChIKeyQPLLEQRPFZORKS-UHFFFAOYSA-N
XLogP5.01
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide (CID 143531103) is N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide is C=CC(F)(F)c1ccc(-c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3Cl)cn2)cc1.
What is the InChIKey of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QPLLEQRPFZORKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3S/c1-3-23(25,26)18-8-4-15(5-9-18)21-11-7-17(14-27-21)22(29)28-13-16-6-10-19(12-20(16)24)32(2,30)31/h3-12,14H,1,13H2,2H3,(H,28,29).
What are the key properties of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide?
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide has a molecular weight of 476.93 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[4-(1,1-difluoroprop-2-enyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 143531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).