1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium

C19H25N2O3S2+ — CID 4748185

IUPAC1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(SC)cc3)CC2)cc1
InChIInChI=1S/C19H24N2O3S2/c1-24-17-5-9-19(10-6-17)26(22,23)21-13-11-20(12-14-21)15-16-3-7-18(25-2)8-4-16/h3-10H,11-15H2,1-2H3/p+1
InChIKeySSDWMAVNSLACMI-UHFFFAOYSA-O
MW393.55 g/mol
LogP1.51
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium

1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium (PubChem CID 4748185) has the molecular formula C19H25N2O3S2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
PubChem CID4748185
Molecular FormulaC19H25N2O3S2+
Molecular Weight393.55 g/mol
Exact Mass393.13
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(SC)cc3)CC2)cc1
InChIInChI=1S/C19H24N2O3S2/c1-24-17-5-9-19(10-6-17)26(22,23)21-13-11-20(12-14-21)15-16-3-7-18(25-2)8-4-16/h3-10H,11-15H2,1-2H3/p+1
InChIKeySSDWMAVNSLACMI-UHFFFAOYSA-O
XLogP1.51
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
CID 2193886
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659336

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium (CID 4748185) is 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium is COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(SC)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
The InChIKey is SSDWMAVNSLACMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O3S2/c1-24-17-5-9-19(10-6-17)26(22,23)21-13-11-20(12-14-21)15-16-3-7-18(25-2)8-4-16/h3-10H,11-15H2,1-2H3/p+1.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium has a molecular weight of 393.55 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 4748185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).