1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone

C24H31N3O5S — CID 55498364

IUPAC1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H31N3O5S/c1-31-22-11-10-20(17-23(22)32-2)33(29,30)27-15-13-25(14-16-27)24(28)18-26-12-6-9-21(26)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3
InChIKeyYCZABEHYQWFWIE-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.37
Rot. Bonds7

About 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone (PubChem CID 55498364) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
PubChem CID55498364
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H31N3O5S/c1-31-22-11-10-20(17-23(22)32-2)33(29,30)27-15-13-25(14-16-27)24(28)18-26-12-6-9-21(26)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3
InChIKeyYCZABEHYQWFWIE-UHFFFAOYSA-N
XLogP2.37
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 26582969
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone (CID 55498364) is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3c3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is YCZABEHYQWFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-31-22-11-10-20(17-23(22)32-2)33(29,30)27-15-13-25(14-16-27)24(28)18-26-12-6-9-21(26)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone?
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 473.60 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 55498364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).