N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide

C21H22F3N5O2S — CID 29219783

IUPACN-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)c1ccccc1
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)18-9-5-4-6-16(18)15-28-11-10-19-26-27-20(29(19)13-12-28)14-25-32(30,31)17-7-2-1-3-8-17/h1-9,25H,10-15H2
InChIKeyUYDULSNUBIBHBT-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.83
Rot. Bonds6

About N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide

N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide (PubChem CID 29219783) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide
PubChem CID29219783
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)c1ccccc1
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)18-9-5-4-6-16(18)15-28-11-10-19-26-27-20(29(19)13-12-28)14-25-32(30,31)17-7-2-1-3-8-17/h1-9,25H,10-15H2
InChIKeyUYDULSNUBIBHBT-UHFFFAOYSA-N
XLogP2.83
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide (CID 29219783) is N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)c1ccccc1.
What is the InChIKey of N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide?
The InChIKey is UYDULSNUBIBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c22-21(23,24)18-9-5-4-6-16(18)15-28-11-10-19-26-27-20(29(19)13-12-28)14-25-32(30,31)17-7-2-1-3-8-17/h1-9,25H,10-15H2.
What are the key properties of N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide?
N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide has a molecular weight of 465.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 29219783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).