1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium

C17H18ClF2N2O2S+ — CID 5056582

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(F)cccc2F)CC1
InChIInChI=1S/C17H17ClF2N2O2S/c18-13-4-6-14(7-5-13)25(23,24)22-10-8-21(9-11-22)12-15-16(19)2-1-3-17(15)20/h1-7H,8-12H2/p+1
InChIKeyONQZCURDYUIRHU-UHFFFAOYSA-O
MW387.86 g/mol
LogP1.71
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium

1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium (PubChem CID 5056582) has the molecular formula C17H18ClF2N2O2S+ and a molecular weight of 387.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
PubChem CID5056582
Molecular FormulaC17H18ClF2N2O2S+
Molecular Weight387.86 g/mol
Exact Mass387.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(F)cccc2F)CC1
InChIInChI=1S/C17H17ClF2N2O2S/c18-13-4-6-14(7-5-13)25(23,24)22-10-8-21(9-11-22)12-15-16(19)2-1-3-17(15)20/h1-7H,8-12H2/p+1
InChIKeyONQZCURDYUIRHU-UHFFFAOYSA-O
XLogP1.71
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium
CID 8744066
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
CID 6957083
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium (CID 5056582) is 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium is O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2c(F)cccc2F)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium?
The InChIKey is ONQZCURDYUIRHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClF2N2O2S/c18-13-4-6-14(7-5-13)25(23,24)22-10-8-21(9-11-22)12-15-16(19)2-1-3-17(15)20/h1-7H,8-12H2/p+1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium?
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium has a molecular weight of 387.86 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 5056582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).