3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H23F3N6O2S — CID 118257391

IUPAC3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC3(CCNCC3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C18H23F3N6O2S/c19-18(20,21)13-2-1-12(11-3-5-17(6-4-11)7-9-23-10-8-17)14(15(13)30(22,28)29)16-24-26-27-25-16/h1-2,11,23H,3-10H2,(H2,22,28,29)(H,24,25,26,27)
InChIKeyBUAWNACQGXBPMY-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.56
Rot. Bonds3

About 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257391) has the molecular formula C18H23F3N6O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257391
Molecular FormulaC18H23F3N6O2S
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC3(CCNCC3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C18H23F3N6O2S/c19-18(20,21)13-2-1-12(11-3-5-17(6-4-11)7-9-23-10-8-17)14(15(13)30(22,28)29)16-24-26-27-25-16/h1-2,11,23H,3-10H2,(H2,22,28,29)(H,24,25,26,27)
InChIKeyBUAWNACQGXBPMY-UHFFFAOYSA-N
XLogP2.56
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide
CID 118266421
(2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
CID 118257181
3-((1r,4r)-4-(piperidin-4-yl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256794
3-(cis 4-(guanidinomethyl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide and 3-(trans 4-(guanidinomethyl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256867
3-cyclohexyl-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257033
3-(cis 4-(Aminomethyl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257183
3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257195
3-[4-(trans-2-aminoethylamino)cyclohexyl]-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257280
3-(cis 4-(2-aminoethyl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257304
3-(cis 4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257360
N,N,N-trimethyl-2-{4-[3''-sulfamoyl-2''-(1H-tetrazol-5-yl)-4''-(trifluoromethyl)biphenyl-4-yl]piperidin-1-yl}ethanaminium
CID 118266029
3-((1r,4r)-4-aminocyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266354

Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257391) is 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC3(CCNCC3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BUAWNACQGXBPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2S/c19-18(20,21)13-2-1-12(11-3-5-17(6-4-11)7-9-23-10-8-17)14(15(13)30(22,28)29)16-24-26-27-25-16/h1-2,11,23H,3-10H2,(H2,22,28,29)(H,24,25,26,27).
What are the key properties of 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 444.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).