1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium

C20H27N2O4S+ — CID 4756058

IUPAC1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H26N2O4S/c1-3-26-20-7-5-4-6-17(20)16-21-12-14-22(15-13-21)27(23,24)19-10-8-18(25-2)9-11-19/h4-11H,3,12-16H2,1-2H3/p+1
InChIKeyRACQOGTYCOGULC-UHFFFAOYSA-O
MW391.51 g/mol
LogP1.18
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium

1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium (PubChem CID 4756058) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
PubChem CID4756058
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H26N2O4S/c1-3-26-20-7-5-4-6-17(20)16-21-12-14-22(15-13-21)27(23,24)19-10-8-18(25-2)9-11-19/h4-11H,3,12-16H2,1-2H3/p+1
InChIKeyRACQOGTYCOGULC-UHFFFAOYSA-O
XLogP1.18
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
1-(4-ethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1098869
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
4-[(2-fluorophenoxy)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine
CID 110411604
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium (CID 4756058) is 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium is CCOc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The InChIKey is RACQOGTYCOGULC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-3-26-20-7-5-4-6-17(20)16-21-12-14-22(15-13-21)27(23,24)19-10-8-18(25-2)9-11-19/h4-11H,3,12-16H2,1-2H3/p+1.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium has a molecular weight of 391.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4756058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).