4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide

C25H30N6O3S — CID 59532297

IUPAC4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCN4CCCCCC4C3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C25H30N6O3S/c26-35(33,34)22-12-10-20(11-13-22)31-23(17-19-7-3-1-4-8-19)27-24(28-31)25(32)30-16-15-29-14-6-2-5-9-21(29)18-30/h1,3-4,7-8,10-13,21H,2,5-6,9,14-18H2,(H2,26,33,34)
InChIKeyRBSLWSWCLXIDEL-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.21
Rot. Bonds5

About 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide

4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59532297) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59532297
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCN4CCCCCC4C3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C25H30N6O3S/c26-35(33,34)22-12-10-20(11-13-22)31-23(17-19-7-3-1-4-8-19)27-24(28-31)25(32)30-16-15-29-14-6-2-5-9-21(29)18-30/h1,3-4,7-8,10-13,21H,2,5-6,9,14-18H2,(H2,26,33,34)
InChIKeyRBSLWSWCLXIDEL-UHFFFAOYSA-N
XLogP2.21
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59532297) is 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCN4CCCCCC4C3)nc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is RBSLWSWCLXIDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c26-35(33,34)22-12-10-20(11-13-22)31-23(17-19-7-3-1-4-8-19)27-24(28-31)25(32)30-16-15-29-14-6-2-5-9-21(29)18-30/h1,3-4,7-8,10-13,21H,2,5-6,9,14-18H2,(H2,26,33,34).
What are the key properties of 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59532297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).