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

C22H27N5O3S2 — CID 3975994

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

N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 3975994) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
• PubChem CID: 3975994
• Molecular Formula: C22H27N5O3S2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.16
• IUPAC Name: 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)c4ccccc4)CC3)n2)c1
• InChI: InChI=1S/C22H27N5O3S2/c1-30-19-7-5-6-18(16-19)17-21-24-22(31-25-21)27-14-12-26(13-15-27)11-10-23-32(28,29)20-8-3-2-4-9-20/h2-9,16,23H,10-15,17H2,1H3
• InChIKey: YQVXHLVEGSNLQD-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide (CID 3975994) is N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide.

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

The canonical SMILES for 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)c4ccccc4)CC3)n2)c1.

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

The InChIKey is YQVXHLVEGSNLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-30-19-7-5-6-18(16-19)17-21-24-22(31-25-21)27-14-12-26(13-15-27)11-10-23-32(28,29)20-8-3-2-4-9-20/h2-9,16,23H,10-15,17H2,1H3.

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

N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 473.62 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 3975994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).