2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide

C19H21F2N3O3S2 — CID 27865728

IUPAC2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccnc1SC(F)F
InChIInChI=1S/C19H21F2N3O3S2/c20-19(21)28-18-16(5-4-10-22-18)17(25)23-13-14-6-8-15(9-7-14)29(26,27)24-11-2-1-3-12-24/h4-10,19H,1-3,11-13H2,(H,23,25)
InChIKeyOHKJSEXLADOKHR-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.50
Rot. Bonds7

About 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 27865728) has the molecular formula C19H21F2N3O3S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
PubChem CID27865728
Molecular FormulaC19H21F2N3O3S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccnc1SC(F)F
InChIInChI=1S/C19H21F2N3O3S2/c20-19(21)28-18-16(5-4-10-22-18)17(25)23-13-14-6-8-15(9-7-14)29(26,27)24-11-2-1-3-12-24/h4-10,19H,1-3,11-13H2,(H,23,25)
InChIKeyOHKJSEXLADOKHR-UHFFFAOYSA-N
XLogP3.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethylsulfanyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24551024
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119944774
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide;hydrochloride
CID 119944773
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazine-2-carboxamide
CID 51197502
2-chloro-6-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736211
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indole-3-carboxamide
CID 17457202
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26880642
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 134029023
6-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 46592420
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea
CID 55590542

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide (CID 27865728) is 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccnc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is OHKJSEXLADOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S2/c20-19(21)28-18-16(5-4-10-22-18)17(25)23-13-14-6-8-15(9-7-14)29(26,27)24-11-2-1-3-12-24/h4-10,19H,1-3,11-13H2,(H,23,25).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 27865728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).