2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride

C27H34ClN3O6S — CID 134153267

About 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride

2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride (PubChem CID 134153267) has the molecular formula C27H34ClN3O6S and a molecular weight of 564.10 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride
• PubChem CID: 134153267
• Molecular Formula: C27H34ClN3O6S
• Molecular Weight: 564.10 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)NC(Cc2ccc3cc(OCCCN4CCNCC4)ccc3c2)C(=O)O)cc1.Cl
• InChI: InChI=1S/C27H33N3O6S.ClH/c1-35-23-7-9-25(10-8-23)37(33,34)29-26(27(31)32)18-20-3-4-22-19-24(6-5-21(22)17-20)36-16-2-13-30-14-11-28-12-15-30;/h3-10,17,19,26,28-29H,2,11-16,18H2,1H3,(H,31,32);1H
• InChIKey: GGAMTWWXAKELEY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.10
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride?

The IUPAC name of 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride (CID 134153267) is 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride?

The canonical SMILES for 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride is COc1ccc(S(=O)(=O)NC(Cc2ccc3cc(OCCCN4CCNCC4)ccc3c2)C(=O)O)cc1.Cl.

What is the InChIKey of 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride?

The InChIKey is GGAMTWWXAKELEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S.ClH/c1-35-23-7-9-25(10-8-23)37(33,34)29-26(27(31)32)18-20-3-4-22-19-24(6-5-21(22)17-20)36-16-2-13-30-14-11-28-12-15-30;/h3-10,17,19,26,28-29H,2,11-16,18H2,1H3,(H,31,32);1H.

What are the key properties of 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride?

2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride has a molecular weight of 564.10 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 134153267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).