N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide

C21H28Cl2N2O3S — CID 98701102

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H28Cl2N2O3S/c1-13(17-12-14-5-6-16(17)11-14)24-21(26)15-7-9-25(10-8-15)29(27,28)20-18(22)3-2-4-19(20)23/h2-4,13-17H,5-12H2,1H3,(H,24,26)/t13-,14+,16+,17-/m1/s1
InChIKeyOPIFHVWFXPFXSL-YQFWSFKMSA-N
MW459.44 g/mol
LogP4.34
Rot. Bonds5

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 98701102) has the molecular formula C21H28Cl2N2O3S and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID98701102
Molecular FormulaC21H28Cl2N2O3S
Molecular Weight459.44 g/mol
Exact Mass458.12
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H28Cl2N2O3S/c1-13(17-12-14-5-6-16(17)11-14)24-21(26)15-7-9-25(10-8-15)29(27,28)20-18(22)3-2-4-19(20)23/h2-4,13-17H,5-12H2,1H3,(H,24,26)/t13-,14+,16+,17-/m1/s1
InChIKeyOPIFHVWFXPFXSL-YQFWSFKMSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55363627
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024
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-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 129377016
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 98700907
1-(2,6-dichlorophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577188
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-butylsulfonylpiperidine-4-carboxamide
CID 55765140
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 98496024
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide (CID 98701102) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OPIFHVWFXPFXSL-YQFWSFKMSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3S/c1-13(17-12-14-5-6-16(17)11-14)24-21(26)15-7-9-25(10-8-15)29(27,28)20-18(22)3-2-4-19(20)23/h2-4,13-17H,5-12H2,1H3,(H,24,26)/t13-,14+,16+,17-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 459.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 98701102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).