1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine

C18H17F3N6O2S — CID 30858560

IUPAC1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H17F3N6O2S/c19-14-6-5-13(11-16(14)21)27-18(22-23-24-27)12-25-7-9-26(10-8-25)30(28,29)17-4-2-1-3-15(17)20/h1-6,11H,7-10,12H2
InChIKeyMRBWXSQCQYHIIA-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.59
Rot. Bonds5

About 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine (PubChem CID 30858560) has the molecular formula C18H17F3N6O2S and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
PubChem CID30858560
Molecular FormulaC18H17F3N6O2S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H17F3N6O2S/c19-14-6-5-13(11-16(14)21)27-18(22-23-24-27)12-25-7-9-26(10-8-25)30(28,29)17-4-2-1-3-15(17)20/h1-6,11H,7-10,12H2
InChIKeyMRBWXSQCQYHIIA-UHFFFAOYSA-N
XLogP1.59
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 29339937
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339732
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
1-(2-chlorophenyl)sulfonyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 30858508
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339887
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339747

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine (CID 30858560) is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine is O=S(=O)(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
The InChIKey is MRBWXSQCQYHIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S/c19-14-6-5-13(11-16(14)21)27-18(22-23-24-27)12-25-7-9-26(10-8-25)30(28,29)17-4-2-1-3-15(17)20/h1-6,11H,7-10,12H2.
What are the key properties of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine has a molecular weight of 438.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 30858560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).