2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide

C20H17F2N3O4S2 — CID 46888059

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H17F2N3O4S2/c1-29-13-4-2-12(3-5-13)10-24-19(26)16-9-15(31(23,27)28)11-25-20(16)30-14-6-7-17(21)18(22)8-14/h2-9,11H,10H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyLZNQOLHEWHQXON-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.10
Rot. Bonds7

About 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide

2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide (PubChem CID 46888059) has the molecular formula C20H17F2N3O4S2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide
PubChem CID46888059
Molecular FormulaC20H17F2N3O4S2
Molecular Weight465.50 g/mol
Exact Mass465.06
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H17F2N3O4S2/c1-29-13-4-2-12(3-5-13)10-24-19(26)16-9-15(31(23,27)28)11-25-20(16)30-14-6-7-17(21)18(22)8-14/h2-9,11H,10H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyLZNQOLHEWHQXON-UHFFFAOYSA-N
XLogP3.10
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide (CID 46888059) is 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide?
The InChIKey is LZNQOLHEWHQXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S2/c1-29-13-4-2-12(3-5-13)10-24-19(26)16-9-15(31(23,27)28)11-25-20(16)30-14-6-7-17(21)18(22)8-14/h2-9,11H,10H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide?
2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-5-sulfamoylpyridine-3-carboxamide is sourced from PubChem (CID 46888059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).