N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C21H28ClFN2O3S — CID 55363627

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C1CC2CCC1C2
InChIInChI=1S/C21H28ClFN2O3S/c1-13(18-11-14-2-3-16(18)10-14)24-21(26)15-6-8-25(9-7-15)29(27,28)17-4-5-20(23)19(22)12-17/h4-5,12-16,18H,2-3,6-11H2,1H3,(H,24,26)
InChIKeyRPMLUCPVEHPZSL-UHFFFAOYSA-N
MW442.98 g/mol
LogP3.82
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55363627) has the molecular formula C21H28ClFN2O3S and a molecular weight of 442.98 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55363627
Molecular FormulaC21H28ClFN2O3S
Molecular Weight442.98 g/mol
Exact Mass442.15
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C1CC2CCC1C2
InChIInChI=1S/C21H28ClFN2O3S/c1-13(18-11-14-2-3-16(18)10-14)24-21(26)15-6-8-25(9-7-15)29(27,28)17-4-5-20(23)19(22)12-17/h4-5,12-16,18H,2-3,6-11H2,1H3,(H,24,26)
InChIKeyRPMLUCPVEHPZSL-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 43008993
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 43009333
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 98701102
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 129377016
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(1-naphthalen-2-ylethyl)piperidine-4-carboxamide
CID 17496741
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 98700907
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794486
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 98512887

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 55363627) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is RPMLUCPVEHPZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O3S/c1-13(18-11-14-2-3-16(18)10-14)24-21(26)15-6-8-25(9-7-15)29(27,28)17-4-5-20(23)19(22)12-17/h4-5,12-16,18H,2-3,6-11H2,1H3,(H,24,26).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 442.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55363627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).