3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide

C18H18ClFN4O2S — CID 72716901

IUPAC3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H18ClFN4O2S/c19-16-10-15(3-4-17(16)20)27(25,26)23-12-13-5-8-24(9-6-13)18-14(11-21)2-1-7-22-18/h1-4,7,10,13,23H,5-6,8-9,12H2
InChIKeyKADRSIAOUSUNAQ-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.94
Rot. Bonds5

About 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 72716901) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID72716901
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H18ClFN4O2S/c19-16-10-15(3-4-17(16)20)27(25,26)23-12-13-5-8-24(9-6-13)18-14(11-21)2-1-7-22-18/h1-4,7,10,13,23H,5-6,8-9,12H2
InChIKeyKADRSIAOUSUNAQ-UHFFFAOYSA-N
XLogP2.94
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

2-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 16267445
Arylsulfonylpiperazine, 16
CID 44237021
Arylsulfonylpiperazine, 20
CID 44237024
Arylsulfonylpiperazine, 25
CID 44237028
1-[(4-Chlorophenyl)sulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 1484981
1-[(3,4-Dichlorophenyl)sulfonyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 2741412
1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine
CID 4001428
6-[[1-[4-(Trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 145983590
N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249417
US10227338, Example 107
CID 135325261
US20230271939, Example 15
CID 166889387
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 2999480

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide (CID 72716901) is 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide is N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is KADRSIAOUSUNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c19-16-10-15(3-4-17(16)20)27(25,26)23-12-13-5-8-24(9-6-13)18-14(11-21)2-1-7-22-18/h1-4,7,10,13,23H,5-6,8-9,12H2.
What are the key properties of 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 408.89 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 72716901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).