1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium

C17H19ClFN2O2S+ — CID 6981216

IUPAC1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClFN2O2S/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)24(22,23)16-7-5-15(19)6-8-16/h1-8H,9-13H2/p+1
InChIKeyUZPWKQVNMREFAQ-UHFFFAOYSA-O
MW369.87 g/mol
LogP1.57
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium

1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium (PubChem CID 6981216) has the molecular formula C17H19ClFN2O2S+ and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
PubChem CID6981216
Molecular FormulaC17H19ClFN2O2S+
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClFN2O2S/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)24(22,23)16-7-5-15(19)6-8-16/h1-8H,9-13H2/p+1
InChIKeyUZPWKQVNMREFAQ-UHFFFAOYSA-O
XLogP1.57
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
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-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium (CID 6981216) is 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium is O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The InChIKey is UZPWKQVNMREFAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClFN2O2S/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)24(22,23)16-7-5-15(19)6-8-16/h1-8H,9-13H2/p+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium has a molecular weight of 369.87 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 6981216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).