1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine

C19H31N3O5S2 — CID 53194239

IUPAC1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1
InChIInChI=1S/C19H31N3O5S2/c1-4-19(10-11-22(16-19)28(3,23)24)20-12-14-21(15-13-20)29(25,26)18-8-6-17(7-9-18)27-5-2/h6-9H,4-5,10-16H2,1-3H3
InChIKeyWRLMOSNLIQLOGK-UHFFFAOYSA-N
MW445.61 g/mol
LogP1.21
Rot. Bonds7

About 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine

1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine (PubChem CID 53194239) has the molecular formula C19H31N3O5S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
PubChem CID53194239
Molecular FormulaC19H31N3O5S2
Molecular Weight445.61 g/mol
Exact Mass445.17
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1
InChIInChI=1S/C19H31N3O5S2/c1-4-19(10-11-22(16-19)28(3,23)24)20-12-14-21(15-13-20)29(25,26)18-8-6-17(7-9-18)27-5-2/h6-9H,4-5,10-16H2,1-3H3
InChIKeyWRLMOSNLIQLOGK-UHFFFAOYSA-N
XLogP1.21
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-4-(4-propylphenyl)sulfonylpiperazine
CID 53194241
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine
CID 129369354
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
[4-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanol
CID 137339136
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(2-chlorophenyl)sulfonyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2525429
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine (CID 53194239) is 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine is CCOc1ccc(S(=O)(=O)N2CCN(C3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
The InChIKey is WRLMOSNLIQLOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S2/c1-4-19(10-11-22(16-19)28(3,23)24)20-12-14-21(15-13-20)29(25,26)18-8-6-17(7-9-18)27-5-2/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine has a molecular weight of 445.61 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine is sourced from PubChem (CID 53194239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).