1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine

C20H30N4O4S — CID 90561393

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCn3ccnc3C(C)C)CC2)cc1OC
InChIInChI=1S/C20H30N4O4S/c1-16(2)20-21-7-8-23(20)12-9-22-10-13-24(14-11-22)29(25,26)17-5-6-18(27-3)19(15-17)28-4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyUMLORPFOOFLEKO-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.03
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine

1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine (PubChem CID 90561393) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
PubChem CID90561393
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCn3ccnc3C(C)C)CC2)cc1OC
InChIInChI=1S/C20H30N4O4S/c1-16(2)20-21-7-8-23(20)12-9-22-10-13-24(14-11-22)29(25,26)17-5-6-18(27-3)19(15-17)28-4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyUMLORPFOOFLEKO-UHFFFAOYSA-N
XLogP2.03
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561422
1-(4-tert-butylphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561436
1-[2-(2-propan-2-ylimidazol-1-yl)ethyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 90561440
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561101
N-(3,4-dimethoxyphenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561347
N,N-dimethyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-sulfonamide
CID 90561400
1-(2-ethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561429
1-(2,4-difluorophenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561408
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534054

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine (CID 90561393) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine is COc1ccc(S(=O)(=O)N2CCN(CCn3ccnc3C(C)C)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine?
The InChIKey is UMLORPFOOFLEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-16(2)20-21-7-8-23(20)12-9-22-10-13-24(14-11-22)29(25,26)17-5-6-18(27-3)19(15-17)28-4/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine?
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine has a molecular weight of 422.55 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 90561393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).