1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine

C16H18ClF3N6O2S — CID 37250678

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2nnnn2C2CC2)CC1
InChIInChI=1S/C16H18ClF3N6O2S/c17-14-4-3-12(9-13(14)16(18,19)20)29(27,28)25-7-5-24(6-8-25)10-15-21-22-23-26(15)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2
InChIKeyGOGOFNADCDXPEE-UHFFFAOYSA-N
MW450.87 g/mol
LogP2.19
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine (PubChem CID 37250678) has the molecular formula C16H18ClF3N6O2S and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine
PubChem CID37250678
Molecular FormulaC16H18ClF3N6O2S
Molecular Weight450.87 g/mol
Exact Mass450.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2nnnn2C2CC2)CC1
InChIInChI=1S/C16H18ClF3N6O2S/c17-14-4-3-12(9-13(14)16(18,19)20)29(27,28)25-7-5-24(6-8-25)10-15-21-22-23-26(15)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2
InChIKeyGOGOFNADCDXPEE-UHFFFAOYSA-N
XLogP2.19
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27635164
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 31632057
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 112804232
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(1-cyclopropyltetrazol-5-yl)methyl-methylamino]acetamide
CID 38357767
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589940

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine (CID 37250678) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2nnnn2C2CC2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine?
The InChIKey is GOGOFNADCDXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O2S/c17-14-4-3-12(9-13(14)16(18,19)20)29(27,28)25-7-5-24(6-8-25)10-15-21-22-23-26(15)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine has a molecular weight of 450.87 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine is sourced from PubChem (CID 37250678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).