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

C21H26F3N7O2S — CID 134823769

IUPAC3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(C4CCNC4)C3)cc2)c1C1NNNN1
InChIInChI=1S/C21H26F3N7O2S/c22-21(23,24)17-6-5-16(18(19(17)34(25,32)33)20-27-29-30-28-20)13-3-1-12(2-4-13)14-10-31(11-14)15-7-8-26-9-15/h1-6,14-15,20,26-30H,7-11H2,(H2,25,32,33)
InChIKeyCYDLRGZNGVZBMU-UHFFFAOYSA-N
MW497.55 g/mol
LogP0.90
Rot. Bonds5

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

3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823769) has the molecular formula C21H26F3N7O2S and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823769
Molecular FormulaC21H26F3N7O2S
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(C4CCNC4)C3)cc2)c1C1NNNN1
InChIInChI=1S/C21H26F3N7O2S/c22-21(23,24)17-6-5-16(18(19(17)34(25,32)33)20-27-29-30-28-20)13-3-1-12(2-4-13)14-10-31(11-14)15-7-8-26-9-15/h1-6,14-15,20,26-30H,7-11H2,(H2,25,32,33)
InChIKeyCYDLRGZNGVZBMU-UHFFFAOYSA-N
XLogP0.90
TPSA123.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 50.90
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-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823759
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823713
3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823680
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
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-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
3-imidazo[1,2-a]pyrimidin-3-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823685
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
3-(4-pyrazolidin-3-ylphenyl)-2-(tetrazolidin-5-yl)benzenesulfonamide
CID 134823491
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-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823769) is 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(C4CCNC4)C3)cc2)c1C1NNNN1.
What is the InChIKey of 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CYDLRGZNGVZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2S/c22-21(23,24)17-6-5-16(18(19(17)34(25,32)33)20-27-29-30-28-20)13-3-1-12(2-4-13)14-10-31(11-14)15-7-8-26-9-15/h1-6,14-15,20,26-30H,7-11H2,(H2,25,32,33).
What are the key properties of 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 497.55 g/mol, XLogP of 0.90, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).