3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid

C23H25Cl2N5O6S — CID 22614575

About 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid

3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid (PubChem CID 22614575) has the molecular formula C23H25Cl2N5O6S and a molecular weight of 570.46 g/mol. Its IUPAC name is 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
• PubChem CID: 22614575
• Molecular Formula: C23H25Cl2N5O6S
• Molecular Weight: 570.46 g/mol
• Exact Mass: 569.09
• IUPAC Name: 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
• SMILES: CCCCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
• InChI: InChI=1S/C23H25Cl2N5O6S/c1-2-3-11-36-15-7-9-16(10-8-15)37(34,35)28-20(13-23(32)33)21(31)14-30-27-22(26-29-30)12-17-18(24)5-4-6-19(17)25/h4-10,20,28H,2-3,11-14H2,1H3,(H,32,33)
• InChIKey: IISWKKFZJJFIKS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 153.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?

The IUPAC name of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid (CID 22614575) is 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid.

What is the SMILES notation for 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?

The canonical SMILES for 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid is CCCCOc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1.

What is the InChIKey of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?

The InChIKey is IISWKKFZJJFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O6S/c1-2-3-11-36-15-7-9-16(10-8-15)37(34,35)28-20(13-23(32)33)21(31)14-30-27-22(26-29-30)12-17-18(24)5-4-6-19(17)25/h4-10,20,28H,2-3,11-14H2,1H3,(H,32,33).

What are the key properties of 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?

3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid has a molecular weight of 570.46 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid is sourced from PubChem (CID 22614575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).