2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone

C18H28N3O5S+ — CID 8804014

IUPAC2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C18H27N3O5S/c1-25-15-5-6-16(26-2)17(13-15)27(23,24)21-11-9-19(10-12-21)14-18(22)20-7-3-4-8-20/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1
InChIKeyNUFXGJCAMJFQOQ-UHFFFAOYSA-O
MW398.51 g/mol
LogP-0.78
Rot. Bonds6

About 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 8804014) has the molecular formula C18H28N3O5S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID8804014
Molecular FormulaC18H28N3O5S+
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC Name2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C18H27N3O5S/c1-25-15-5-6-16(26-2)17(13-15)27(23,24)21-11-9-19(10-12-21)14-18(22)20-7-3-4-8-20/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1
InChIKeyNUFXGJCAMJFQOQ-UHFFFAOYSA-O
XLogP-0.78
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8804057
N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843458
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
CID 6963914
2-(2-chlorophenoxy)-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 26419289
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 55702620
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
2,5-dimethoxy-N-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1259918
N-[2-(azepan-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 1259921
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 2051838
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone (CID 8804014) is 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is NUFXGJCAMJFQOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O5S/c1-25-15-5-6-16(26-2)17(13-15)27(23,24)21-11-9-19(10-12-21)14-18(22)20-7-3-4-8-20/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1.
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 398.51 g/mol, XLogP of -0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 8804014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).