2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide

C22H25Cl2N5O3S2 — CID 4002663

About 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide

2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 4002663) has the molecular formula C22H25Cl2N5O3S2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
• PubChem CID: 4002663
• Molecular Formula: C22H25Cl2N5O3S2
• Molecular Weight: 542.51 g/mol
• Exact Mass: 541.08
• IUPAC Name: 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
• SMILES: COc1cccc(Cc2nsc(N3CCN(CCNS(=O)(=O)c4cc(Cl)ccc4Cl)CC3)n2)c1
• InChI: InChI=1S/C22H25Cl2N5O3S2/c1-32-18-4-2-3-16(13-18)14-21-26-22(33-27-21)29-11-9-28(10-12-29)8-7-25-34(30,31)20-15-17(23)5-6-19(20)24/h2-6,13,15,25H,7-12,14H2,1H3
• InChIKey: MPOKAHUBFJVILZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide (CID 4002663) is 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide is COc1cccc(Cc2nsc(N3CCN(CCNS(=O)(=O)c4cc(Cl)ccc4Cl)CC3)n2)c1.

What is the InChIKey of 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide?

The InChIKey is MPOKAHUBFJVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O3S2/c1-32-18-4-2-3-16(13-18)14-21-26-22(33-27-21)29-11-9-28(10-12-29)8-7-25-34(30,31)20-15-17(23)5-6-19(20)24/h2-6,13,15,25H,7-12,14H2,1H3.

What are the key properties of 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide?

2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 542.51 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 4002663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).