N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C17H17ClF3N3O4S — CID 45487826

IUPACN-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIInChI=1S/C17H17ClF3N3O4S/c1-22-29(26,27)13-4-2-11(14(18)8-13)9-24-16(25)12-3-5-15(23-10-12)28-7-6-17(19,20)21/h2-5,8,10,22H,6-7,9H2,1H3,(H,24,25)
InChIKeyFPXKSZDQIMNYEO-UHFFFAOYSA-N
MW451.85 g/mol
LogP2.90
Rot. Bonds8

About N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 45487826) has the molecular formula C17H17ClF3N3O4S and a molecular weight of 451.85 g/mol. Its IUPAC name is N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID45487826
Molecular FormulaC17H17ClF3N3O4S
Molecular Weight451.85 g/mol
Exact Mass451.06
IUPAC NameN-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIInChI=1S/C17H17ClF3N3O4S/c1-22-29(26,27)13-4-2-11(14(18)8-13)9-24-16(25)12-3-5-15(23-10-12)28-7-6-17(19,20)21/h2-5,8,10,22H,6-7,9H2,1H3,(H,24,25)
InChIKeyFPXKSZDQIMNYEO-UHFFFAOYSA-N
XLogP2.90
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 45487826) is N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1.
What is the InChIKey of N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is FPXKSZDQIMNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4S/c1-22-29(26,27)13-4-2-11(14(18)8-13)9-24-16(25)12-3-5-15(23-10-12)28-7-6-17(19,20)21/h2-5,8,10,22H,6-7,9H2,1H3,(H,24,25).
What are the key properties of N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 451.85 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(methylsulfamoyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 45487826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).