3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H18F3N7O2S — CID 118266386

IUPAC3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(N3CCNCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H18F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(22,29)30)17-24-26-27-25-17)11-1-3-12(4-2-11)28-9-7-23-8-10-28/h1-6,23H,7-10H2,(H2,22,29,30)(H,24,25,26,27)
InChIKeyNYOPLWUHMWBCFF-UHFFFAOYSA-N
MW453.45 g/mol
LogP1.61
Rot. Bonds4

About 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266386) has the molecular formula C18H18F3N7O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266386
Molecular FormulaC18H18F3N7O2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(N3CCNCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H18F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(22,29)30)17-24-26-27-25-17)11-1-3-12(4-2-11)28-9-7-23-8-10-28/h1-6,23H,7-10H2,(H2,22,29,30)(H,24,25,26,27)
InChIKeyNYOPLWUHMWBCFF-UHFFFAOYSA-N
XLogP1.61
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 122687759
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
3-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841
6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 130230590
2-(2H-tetrazol-5-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257203
3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311532
3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 123858922

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266386) is 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(N3CCNCC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NYOPLWUHMWBCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(22,29)30)17-24-26-27-25-17)11-1-3-12(4-2-11)28-9-7-23-8-10-28/h1-6,23H,7-10H2,(H2,22,29,30)(H,24,25,26,27).
What are the key properties of 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 453.45 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).