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

C21H30F3N7O2S — CID 118266396

IUPAC3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCC1CCC(NC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)CC1
InChIInChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31)
InChIKeyHQFSDEZNFYPYNB-UHFFFAOYSA-N
MW501.58 g/mol
LogP2.67
Rot. Bonds6

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

3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266396) has the molecular formula C21H30F3N7O2S and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266396
Molecular FormulaC21H30F3N7O2S
Molecular Weight501.58 g/mol
Exact Mass501.21
IUPAC Name3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCC1CCC(NC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)CC1
InChIInChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31)
InChIKeyHQFSDEZNFYPYNB-UHFFFAOYSA-N
XLogP2.67
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[4-[(3-aminocyclopentyl)amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266376
3-[4-(azacycloundec-6-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 123858922
3-[4-(7-azaspiro[3.5]nonan-2-ylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266296
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-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]piperidine
CID 158013524
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
3-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
CID 135309275
CID 135309275

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266396) is 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCC1CCC(NC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)CC1.
What is the InChIKey of 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HQFSDEZNFYPYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31).
What are the key properties of 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.58 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(aminomethyl)cyclohexyl]amino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).