1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone

C21H28N2O4S — CID 21174323

IUPAC1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C21H28N2O4S/c1-15(24)17-4-6-20(7-5-17)28(26,27)23-10-8-22(9-11-23)21(25)14-19-13-16-2-3-18(19)12-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t16-,18-,19+/m1/s1
InChIKeyFXZULNCYXBFVEB-QRQLOZEOSA-N
MW404.53 g/mol
LogP2.55
Rot. Bonds5

About 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone

1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 21174323) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID21174323
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C21H28N2O4S/c1-15(24)17-4-6-20(7-5-17)28(26,27)23-10-8-22(9-11-23)21(25)14-19-13-16-2-3-18(19)12-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t16-,18-,19+/m1/s1
InChIKeyFXZULNCYXBFVEB-QRQLOZEOSA-N
XLogP2.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 18557291
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 47024305
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone (CID 21174323) is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is FXZULNCYXBFVEB-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-15(24)17-4-6-20(7-5-17)28(26,27)23-10-8-22(9-11-23)21(25)14-19-13-16-2-3-18(19)12-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 404.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 21174323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).