4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

C20H21BrN4O2S — CID 17456777

IUPAC4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)ccc1Br
InChIInChI=1S/C20H21BrN4O2S/c1-14-13-15(10-11-17(14)21)28(26,27)24-18-8-5-4-7-16(18)20-23-22-19-9-3-2-6-12-25(19)20/h4-5,7-8,10-11,13,24H,2-3,6,9,12H2,1H3
InChIKeyHQABTDZLWBTTFL-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.54
Rot. Bonds4

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

4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 17456777) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID17456777
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)ccc1Br
InChIInChI=1S/C20H21BrN4O2S/c1-14-13-15(10-11-17(14)21)28(26,27)24-18-8-5-4-7-16(18)20-23-22-19-9-3-2-6-12-25(19)20/h4-5,7-8,10-11,13,24H,2-3,6,9,12H2,1H3
InChIKeyHQABTDZLWBTTFL-UHFFFAOYSA-N
XLogP4.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide 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 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 17456777) is 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is HQABTDZLWBTTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-14-13-15(10-11-17(14)21)28(26,27)24-18-8-5-4-7-16(18)20-23-22-19-9-3-2-6-12-25(19)20/h4-5,7-8,10-11,13,24H,2-3,6,9,12H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 461.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 17456777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).