3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C24H36F3N7O2S — CID 123858922

IUPAC3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(NC3CCCCCNCCCC3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C24H36F3N7O2S/c25-24(26,27)20-13-12-19(21(22(20)37(28,35)36)23-31-33-34-32-23)16-8-10-18(11-9-16)30-17-6-2-1-4-14-29-15-5-3-7-17/h12-13,16-18,29-30H,1-11,14-15H2,(H2,28,35,36)(H,31,32,33,34)
InChIKeyDWVDKLPPTPHJSI-UHFFFAOYSA-N
MW543.66 g/mol
LogP3.85
Rot. Bonds5

About 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 123858922) has the molecular formula C24H36F3N7O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID123858922
Molecular FormulaC24H36F3N7O2S
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(NC3CCCCCNCCCC3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C24H36F3N7O2S/c25-24(26,27)20-13-12-19(21(22(20)37(28,35)36)23-31-33-34-32-23)16-8-10-18(11-9-16)30-17-6-2-1-4-14-29-15-5-3-7-17/h12-13,16-18,29-30H,1-11,14-15H2,(H2,28,35,36)(H,31,32,33,34)
InChIKeyDWVDKLPPTPHJSI-UHFFFAOYSA-N
XLogP3.85
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266296
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
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
N-cyclohexyl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257032
3-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841
4-[4-methyl-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboximidamide
CID 122694432
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-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 123858922) is 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(NC3CCCCCNCCCC3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DWVDKLPPTPHJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N7O2S/c25-24(26,27)20-13-12-19(21(22(20)37(28,35)36)23-31-33-34-32-23)16-8-10-18(11-9-16)30-17-6-2-1-4-14-29-15-5-3-7-17/h12-13,16-18,29-30H,1-11,14-15H2,(H2,28,35,36)(H,31,32,33,34).
What are the key properties of 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 543.66 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123858922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).