3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride

C39H44Cl2N4O5S2 — CID 70026536

About 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride

3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride (PubChem CID 70026536) has the molecular formula C39H44Cl2N4O5S2 and a molecular weight of 783.84 g/mol. Its IUPAC name is 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride
• PubChem CID: 70026536
• Molecular Formula: C39H44Cl2N4O5S2
• Molecular Weight: 783.84 g/mol
• Exact Mass: 782.21
• IUPAC Name: 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCc2ccccc2OCCCN2CCN(c3nsc4ccccc34)CC2)c1
• InChI: InChI=1S/C39H43ClN4O5S2.ClH/c40-33-13-15-34(16-14-33)51(47,48)41-19-18-31-27-29(26-30(28-31)11-17-38(45)46)10-12-32-6-1-3-8-36(32)49-25-5-20-43-21-23-44(24-22-43)39-35-7-2-4-9-37(35)50-42-39;/h1-4,6-9,13-16,26-28,41H,5,10-12,17-25H2,(H,45,46);1H
• InChIKey: VVEQNTFQEWMTMV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.84
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride (CID 70026536) is 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCc2ccccc2OCCCN2CCN(c3nsc4ccccc34)CC2)c1.

What is the InChIKey of 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride?

The InChIKey is VVEQNTFQEWMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN4O5S2.ClH/c40-33-13-15-34(16-14-33)51(47,48)41-19-18-31-27-29(26-30(28-31)11-17-38(45)46)10-12-32-6-1-3-8-36(32)49-25-5-20-43-21-23-44(24-22-43)39-35-7-2-4-9-37(35)50-42-39;/h1-4,6-9,13-16,26-28,41H,5,10-12,17-25H2,(H,45,46);1H.

What are the key properties of 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride?

3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 783.84 g/mol, XLogP of 7.29, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70026536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).