2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

C22H24ClN5O3S — CID 24676658

IUPAC2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C22H24ClN5O3S/c1-15-6-5-7-16(12-15)27-32(30,31)17-9-10-19(23)18(13-17)22(29)24-14-21-26-25-20-8-3-2-4-11-28(20)21/h5-7,9-10,12-13,27H,2-4,8,11,14H2,1H3,(H,24,29)
InChIKeyVXZXMVIDRBAXGD-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.70
Rot. Bonds6

About 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (PubChem CID 24676658) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
PubChem CID24676658
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C22H24ClN5O3S/c1-15-6-5-7-16(12-15)27-32(30,31)17-9-10-19(23)18(13-17)22(29)24-14-21-26-25-20-8-3-2-4-11-28(20)21/h5-7,9-10,12-13,27H,2-4,8,11,14H2,1H3,(H,24,29)
InChIKeyVXZXMVIDRBAXGD-UHFFFAOYSA-N
XLogP3.70
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 86945375
4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide
CID 17413118
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 25407688
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
2-chloro-N-(3-methylphenyl)-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 1310313
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
N-[4-(carbamoylamino)phenyl]-2-chloro-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 33156080
2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 6921137
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
CID 24639436
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24646559
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 26676882
2-chloro-N-[(3-methylphenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46772238

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The IUPAC name of 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (CID 24676658) is 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nnc4n3CCCCC4)c2)c1.
What is the InChIKey of 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The InChIKey is VXZXMVIDRBAXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-15-6-5-7-16(12-15)27-32(30,31)17-9-10-19(23)18(13-17)22(29)24-14-21-26-25-20-8-3-2-4-11-28(20)21/h5-7,9-10,12-13,27H,2-4,8,11,14H2,1H3,(H,24,29).
What are the key properties of 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide has a molecular weight of 473.99 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is sourced from PubChem (CID 24676658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).