2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide

C22H33N3O3S — CID 46801157

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
SMILESCC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CC2CCC1C2
InChIInChI=1S/C22H33N3O3S/c1-16(21-15-18-8-9-19(21)14-18)23-22(26)17(2)24-10-12-25(13-11-24)29(27,28)20-6-4-3-5-7-20/h3-7,16-19,21H,8-15H2,1-2H3,(H,23,26)
InChIKeyZTMVTOCDIWPCNO-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide (PubChem CID 46801157) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
PubChem CID46801157
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
SMILESCC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CC2CCC1C2
InChIInChI=1S/C22H33N3O3S/c1-16(21-15-18-8-9-19(21)14-18)23-22(26)17(2)24-10-12-25(13-11-24)29(27,28)20-6-4-3-5-7-20/h3-7,16-19,21H,8-15H2,1-2H3,(H,23,26)
InChIKeyZTMVTOCDIWPCNO-UHFFFAOYSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801645
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
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
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 8743246

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide (CID 46801157) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide is CC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CC2CCC1C2.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The InChIKey is ZTMVTOCDIWPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-16(21-15-18-8-9-19(21)14-18)23-22(26)17(2)24-10-12-25(13-11-24)29(27,28)20-6-4-3-5-7-20/h3-7,16-19,21H,8-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide has a molecular weight of 419.59 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide is sourced from PubChem (CID 46801157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).