3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C24H32F3N7O2S — CID 134823759

IUPAC3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1CCCC1N1CCC(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)CC1
InChIInChI=1S/C24H32F3N7O2S/c25-24(26,27)18-9-8-17(21(22(18)37(29,35)36)23-30-32-33-31-23)16-6-4-14(5-7-16)15-10-12-34(13-11-15)20-3-1-2-19(20)28/h4-9,15,19-20,23,30-33H,1-3,10-13,28H2,(H2,29,35,36)
InChIKeyRJNABVLBSKMOBQ-UHFFFAOYSA-N
MW539.63 g/mol
LogP2.19
Rot. Bonds5

About 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823759) has the molecular formula C24H32F3N7O2S and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823759
Molecular FormulaC24H32F3N7O2S
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1CCCC1N1CCC(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)CC1
InChIInChI=1S/C24H32F3N7O2S/c25-24(26,27)18-9-8-17(21(22(18)37(29,35)36)23-30-32-33-31-23)16-6-4-14(5-7-16)15-10-12-34(13-11-15)20-3-1-2-19(20)28/h4-9,15,19-20,23,30-33H,1-3,10-13,28H2,(H2,29,35,36)
InChIKeyRJNABVLBSKMOBQ-UHFFFAOYSA-N
XLogP2.19
TPSA137.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1-pyrrolidin-3-ylpiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823757
3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823769
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823713
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
3-[3-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823714
6-[2-(4-aminocyclohexyl)ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
CID 134823676
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine
CID 130230693
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-imidazo[1,2-a]pyrimidin-3-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823685
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 122697510

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823759) is 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NC1CCCC1N1CCC(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2)CC1.
What is the InChIKey of 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RJNABVLBSKMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O2S/c25-24(26,27)18-9-8-17(21(22(18)37(29,35)36)23-30-32-33-31-23)16-6-4-14(5-7-16)15-10-12-34(13-11-15)20-3-1-2-19(20)28/h4-9,15,19-20,23,30-33H,1-3,10-13,28H2,(H2,29,35,36).
What are the key properties of 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 539.63 g/mol, XLogP of 2.19, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).