N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide

C22H32BrN3O3S — CID 46801645

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)C1CC2CCC1C2
InChIInChI=1S/C22H32BrN3O3S/c1-15(21-13-17-6-7-18(21)12-17)24-22(27)16(2)25-8-10-26(11-9-25)30(28,29)20-5-3-4-19(23)14-20/h3-5,14-18,21H,6-13H2,1-2H3,(H,24,27)
InChIKeyXDKDKMFREKNVAL-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.08
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46801645) has the molecular formula C22H32BrN3O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46801645
Molecular FormulaC22H32BrN3O3S
Molecular Weight498.49 g/mol
Exact Mass497.13
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)C1CC2CCC1C2
InChIInChI=1S/C22H32BrN3O3S/c1-15(21-13-17-6-7-18(21)12-17)24-22(27)16(2)25-8-10-26(11-9-25)30(28,29)20-5-3-4-19(23)14-20/h3-5,14-18,21H,6-13H2,1-2H3,(H,24,27)
InChIKeyXDKDKMFREKNVAL-UHFFFAOYSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
CID 46801157
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylpropanamide
CID 60516391
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
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
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98399060
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 99848693
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 98301719

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46801645) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide is CC(NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is XDKDKMFREKNVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O3S/c1-15(21-13-17-6-7-18(21)12-17)24-22(27)16(2)25-8-10-26(11-9-25)30(28,29)20-5-3-4-19(23)14-20/h3-5,14-18,21H,6-13H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 498.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46801645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).