N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

C22H24N4O2S — CID 31753429

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N4O2S/c27-29(28,18-13-12-16-7-6-8-17(16)15-18)25-20-10-4-3-9-19(20)22-24-23-21-11-2-1-5-14-26(21)22/h3-4,9-10,12-13,15,25H,1-2,5-8,11,14H2
InChIKeyZRBLGXPIUOEDNV-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.96
Rot. Bonds4

About N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 31753429) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
PubChem CID31753429
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N4O2S/c27-29(28,18-13-12-16-7-6-8-17(16)15-18)25-20-10-4-3-9-19(20)22-24-23-21-11-2-1-5-14-26(21)22/h3-4,9-10,12-13,15,25H,1-2,5-8,11,14H2
InChIKeyZRBLGXPIUOEDNV-UHFFFAOYSA-N
XLogP3.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (CID 31753429) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The InChIKey is ZRBLGXPIUOEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-29(28,18-13-12-16-7-6-8-17(16)15-18)25-20-10-4-3-9-19(20)22-24-23-21-11-2-1-5-14-26(21)22/h3-4,9-10,12-13,15,25H,1-2,5-8,11,14H2.
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 408.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 31753429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).