1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine

C17H16ClF3N6O2S2 — CID 60523483

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16ClF3N6O2S2/c18-14-5-6-16(30-14)31(28,29)26-9-7-25(8-10-26)11-15-22-23-24-27(15)13-3-1-12(2-4-13)17(19,20)21/h1-6H,7-11H2
InChIKeyWABDVBKPKDMTDB-UHFFFAOYSA-N
MW492.94 g/mol
LogP2.90
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine

1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 60523483) has the molecular formula C17H16ClF3N6O2S2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
PubChem CID60523483
Molecular FormulaC17H16ClF3N6O2S2
Molecular Weight492.94 g/mol
Exact Mass492.04
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16ClF3N6O2S2/c18-14-5-6-16(30-14)31(28,29)26-9-7-25(8-10-26)11-15-22-23-24-27(15)13-3-1-12(2-4-13)17(19,20)21/h1-6H,7-11H2
InChIKeyWABDVBKPKDMTDB-UHFFFAOYSA-N
XLogP2.90
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine (CID 60523483) is 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine is O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is WABDVBKPKDMTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O2S2/c18-14-5-6-16(30-14)31(28,29)26-9-7-25(8-10-26)11-15-22-23-24-27(15)13-3-1-12(2-4-13)17(19,20)21/h1-6H,7-11H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 492.94 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 60523483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).