3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H15F3N8O2S — CID 122687759

IUPAC3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(-c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)cnc1N
InChIInChI=1S/C18H15F3N8O2S/c1-29-13(8-24-17(29)22)10-4-2-9(3-5-10)11-6-7-12(18(19,20)21)15(32(23,30)31)14(11)16-25-27-28-26-16/h2-8H,1H3,(H2,22,24)(H2,23,30,31)(H,25,26,27,28)
InChIKeyOTNYOQXNSJHTHV-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.18
Rot. Bonds4

About 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 122687759) has the molecular formula C18H15F3N8O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID122687759
Molecular FormulaC18H15F3N8O2S
Molecular Weight464.43 g/mol
Exact Mass464.10
IUPAC Name3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(-c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)cnc1N
InChIInChI=1S/C18H15F3N8O2S/c1-29-13(8-24-17(29)22)10-4-2-9(3-5-10)11-6-7-12(18(19,20)21)15(32(23,30)31)14(11)16-25-27-28-26-16/h2-8H,1H3,(H2,22,24)(H2,23,30,31)(H,25,26,27,28)
InChIKeyOTNYOQXNSJHTHV-UHFFFAOYSA-N
XLogP2.18
TPSA158.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
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-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 122694364
2-(2H-tetrazol-5-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257203
3-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256964
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
6-bromo-3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266420

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 122687759) is 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Cn1c(-c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)cnc1N.
What is the InChIKey of 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OTNYOQXNSJHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O2S/c1-29-13(8-24-17(29)22)10-4-2-9(3-5-10)11-6-7-12(18(19,20)21)15(32(23,30)31)14(11)16-25-27-28-26-16/h2-8H,1H3,(H2,22,24)(H2,23,30,31)(H,25,26,27,28).
What are the key properties of 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 464.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122687759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).