2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C22H21FN2O3S2 — CID 141230980

IUPAC2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(CSc1ncccc1C(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21FN2O3S2/c1-16(30(27,28)19-6-3-2-4-7-19)15-29-22-20(8-5-13-24-22)21(26)25-14-17-9-11-18(23)12-10-17/h2-13,16H,14-15H2,1H3,(H,25,26)
InChIKeyPFLUOUQPCKMCPA-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.11
Rot. Bonds8

About 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 141230980) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID141230980
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC Name2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(CSc1ncccc1C(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21FN2O3S2/c1-16(30(27,28)19-6-3-2-4-7-19)15-29-22-20(8-5-13-24-22)21(26)25-14-17-9-11-18(23)12-10-17/h2-13,16H,14-15H2,1H3,(H,25,26)
InChIKeyPFLUOUQPCKMCPA-UHFFFAOYSA-N
XLogP4.11
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67521454
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
2-propylsulfanyl-N-[(4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 44775847
2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
CID 67521636
2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 30377466
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
CID 60543648
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(naphthalen-2-ylmethyl)pyridine-3-carboxamide
CID 67521339
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 25220963
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
2-(difluoromethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24553021

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 141230980) is 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is CC(CSc1ncccc1C(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is PFLUOUQPCKMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-16(30(27,28)19-6-3-2-4-7-19)15-29-22-20(8-5-13-24-22)21(26)25-14-17-9-11-18(23)12-10-17/h2-13,16H,14-15H2,1H3,(H,25,26).
What are the key properties of 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 141230980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).