2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H30N2O3S — CID 11920150

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)CC2)c1
InChIInChI=1S/C21H30N2O3S/c1-15-3-4-16(2)20(11-15)27(25,26)23-9-7-22(8-10-23)21(24)14-19-13-17-5-6-18(19)12-17/h3-4,11,17-19H,5-10,12-14H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyCGDFDNSDSKIXPP-IPMKNSEASA-N
MW390.55 g/mol
LogP2.96
Rot. Bonds4

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 11920150) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID11920150
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)CC2)c1
InChIInChI=1S/C21H30N2O3S/c1-15-3-4-16(2)20(11-15)27(25,26)23-9-7-22(8-10-23)21(24)14-19-13-17-5-6-18(19)12-17/h3-4,11,17-19H,5-10,12-14H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyCGDFDNSDSKIXPP-IPMKNSEASA-N
XLogP2.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 51261990
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone
CID 9372548
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 11920150) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)CC2)c1.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CGDFDNSDSKIXPP-IPMKNSEASA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-15-3-4-16(2)20(11-15)27(25,26)23-9-7-22(8-10-23)21(24)14-19-13-17-5-6-18(19)12-17/h3-4,11,17-19H,5-10,12-14H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 390.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11920150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).