3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C22H30F3N7O2S — CID 118266296

IUPAC3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(NC3CC4(CCNCC4)C3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C22H30F3N7O2S/c23-22(24,25)17-6-5-16(18(19(17)35(26,33)34)20-29-31-32-30-20)13-1-3-14(4-2-13)28-15-11-21(12-15)7-9-27-10-8-21/h5-6,13-15,27-28H,1-4,7-12H2,(H2,26,33,34)(H,29,30,31,32)
InChIKeySHAZVIFKVHTLTF-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.68
Rot. Bonds5

About 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266296) has the molecular formula C22H30F3N7O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266296
Molecular FormulaC22H30F3N7O2S
Molecular Weight513.59 g/mol
Exact Mass513.21
IUPAC Name3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(NC3CC4(CCNCC4)C3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C22H30F3N7O2S/c23-22(24,25)17-6-5-16(18(19(17)35(26,33)34)20-29-31-32-30-20)13-1-3-14(4-2-13)28-15-11-21(12-15)7-9-27-10-8-21/h5-6,13-15,27-28H,1-4,7-12H2,(H2,26,33,34)(H,29,30,31,32)
InChIKeySHAZVIFKVHTLTF-UHFFFAOYSA-N
XLogP2.68
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 123858922
3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266396
3-[4-[(3-aminocyclopentyl)amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266376
3-[4-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]methyl]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 157127658
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]piperidine
CID 158013524
CID 122687783
CID 122687783
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
4-[4-methyl-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboximidamide
CID 122694432
4-methyl-5-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]pentan-1-amine;7-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;9-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]-3-azaspiro[5.5]undecane;3-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclohexan-1-amine;4-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclohexan-1-amine;3-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclopentan-1-amine
CID 158538335
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266296) is 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(NC3CC4(CCNCC4)C3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SHAZVIFKVHTLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O2S/c23-22(24,25)17-6-5-16(18(19(17)35(26,33)34)20-29-31-32-30-20)13-1-3-14(4-2-13)28-15-11-21(12-15)7-9-27-10-8-21/h5-6,13-15,27-28H,1-4,7-12H2,(H2,26,33,34)(H,29,30,31,32).
What are the key properties of 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).