2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C28H29Cl2N3O3S — CID 21170031

About 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 21170031) has the molecular formula C28H29Cl2N3O3S and a molecular weight of 558.53 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 21170031
• Molecular Formula: C28H29Cl2N3O3S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3Cl)CC2)cc1
• InChI: InChI=1S/C28H29Cl2N3O3S/c1-2-17-36-23-8-3-20(4-9-23)28(35)33-15-13-32(14-16-33)26-12-7-22(18-25(26)30)31-27(34)19-37-24-10-5-21(29)6-11-24/h3-12,18H,2,13-17,19H2,1H3,(H,31,34)
• InChIKey: KMFZKYWRAUKTOB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 21170031) is 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3Cl)CC2)cc1.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is KMFZKYWRAUKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3S/c1-2-17-36-23-8-3-20(4-9-23)28(35)33-15-13-32(14-16-33)26-12-7-22(18-25(26)30)31-27(34)19-37-24-10-5-21(29)6-11-24/h3-12,18H,2,13-17,19H2,1H3,(H,31,34).

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 558.53 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 21170031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).