N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C24H20N4O4S2 — CID 53009522

IUPACN-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)ccc21
InChIInChI=1S/C24H20N4O4S2/c1-2-28-19-13-12-16(14-21(19)33-20-11-7-6-10-18(20)24(28)29)23-26-22(32-27-23)15-25-34(30,31)17-8-4-3-5-9-17/h3-14,25H,2,15H2,1H3
InChIKeyXETLETLKAGQHFP-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.35
Rot. Bonds6

About N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 53009522) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID53009522
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC NameN-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)ccc21
InChIInChI=1S/C24H20N4O4S2/c1-2-28-19-13-12-16(14-21(19)33-20-11-7-6-10-18(20)24(28)29)23-26-22(32-27-23)15-25-34(30,31)17-8-4-3-5-9-17/h3-14,25H,2,15H2,1H3
InChIKeyXETLETLKAGQHFP-UHFFFAOYSA-N
XLogP4.35
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]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 N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 53009522) is N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)ccc21.
What is the InChIKey of N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is XETLETLKAGQHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-2-28-19-13-12-16(14-21(19)33-20-11-7-6-10-18(20)24(28)29)23-26-22(32-27-23)15-25-34(30,31)17-8-4-3-5-9-17/h3-14,25H,2,15H2,1H3.
What are the key properties of N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 492.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53009522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).