1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium

C20H27N2O2S+ — CID 6980440

IUPAC1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1C
InChIInChI=1S/C20H26N2O2S/c1-16-9-10-20(18(3)17(16)2)25(23,24)22-13-11-21(12-14-22)15-19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3/p+1
InChIKeyBIPHBSRVVHVJPN-UHFFFAOYSA-O
MW359.52 g/mol
LogP1.70
Rot. Bonds4

About 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium

1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium (PubChem CID 6980440) has the molecular formula C20H27N2O2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium
PubChem CID6980440
Molecular FormulaC20H27N2O2S+
Molecular Weight359.52 g/mol
Exact Mass359.18
IUPAC Name1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1C
InChIInChI=1S/C20H26N2O2S/c1-16-9-10-20(18(3)17(16)2)25(23,24)22-13-11-21(12-14-22)15-19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3/p+1
InChIKeyBIPHBSRVVHVJPN-UHFFFAOYSA-O
XLogP1.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
CID 2496345
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
1-[(E)-3-phenylprop-2-enyl]-4-(2,3,4-trimethylphenyl)sulfonylpiperazine
CID 991812
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8730685
(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186076
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526414
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium (CID 6980440) is 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1C.
What is the InChIKey of 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is BIPHBSRVVHVJPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O2S/c1-16-9-10-20(18(3)17(16)2)25(23,24)22-13-11-21(12-14-22)15-19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3/p+1.
What are the key properties of 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium?
1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 359.52 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 6980440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).