2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine

C22H30N2O6S2 — CID 2844836

IUPAC2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
SMILESCCOC1C(OCC)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30N2O6S2/c1-5-29-21-22(30-6-2)24(32(27,28)20-13-9-18(4)10-14-20)16-15-23(21)31(25,26)19-11-7-17(3)8-12-19/h7-14,21-22H,5-6,15-16H2,1-4H3
InChIKeyPMAVTBHKXSISNF-UHFFFAOYSA-N
MW482.62 g/mol
LogP2.72
Rot. Bonds8

About 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine

2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine (PubChem CID 2844836) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
PubChem CID2844836
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
SMILESCCOC1C(OCC)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30N2O6S2/c1-5-29-21-22(30-6-2)24(32(27,28)20-13-9-18(4)10-14-20)16-15-23(21)31(25,26)19-11-7-17(3)8-12-19/h7-14,21-22H,5-6,15-16H2,1-4H3
InChIKeyPMAVTBHKXSISNF-UHFFFAOYSA-N
XLogP2.72
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
CID 102313913
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 71037189
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine (CID 2844836) is 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine is CCOC1C(OCC)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is PMAVTBHKXSISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-5-29-21-22(30-6-2)24(32(27,28)20-13-9-18(4)10-14-20)16-15-23(21)31(25,26)19-11-7-17(3)8-12-19/h7-14,21-22H,5-6,15-16H2,1-4H3.
What are the key properties of 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine?
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 482.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 2844836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).