2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C22H22ClN5O3S3 — CID 5009246

About 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 5009246) has the molecular formula C22H22ClN5O3S3 and a molecular weight of 536.10 g/mol. Its IUPAC name is 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 5009246
• Molecular Formula: C22H22ClN5O3S3
• Molecular Weight: 536.10 g/mol
• Exact Mass: 535.06
• IUPAC Name: 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1
• InChI: InChI=1S/C22H22ClN5O3S3/c1-2-14-32-22-26-25-21(33-22)24-20(29)18-15-17(8-9-19(18)23)34(30,31)28-12-10-27(11-13-28)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,24,25,29)
• InChIKey: LFBBXGZWDKXOHB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 5009246) is 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1.

What is the InChIKey of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is LFBBXGZWDKXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S3/c1-2-14-32-22-26-25-21(33-22)24-20(29)18-15-17(8-9-19(18)23)34(30,31)28-12-10-27(11-13-28)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,24,25,29).

What are the key properties of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 536.10 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 5009246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).