2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C₂₅H₂₉Cl₂N₃O₄S — CID 155527946

About 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 155527946) has the molecular formula C₂₅H₂₉Cl₂N₃O₄S and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
• PubChem CID: 155527946
• Molecular Formula: C₂₅H₂₉Cl₂N₃O₄S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 537.13
• IUPAC Name: 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
• SMILES: CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(Cl)c2)cc1.Cl
• InChI: InChI=1S/C25H28ClN3O4S.ClH/c1-25(2,3)19-12-10-18(11-13-19)16-29(34(32,33)22-8-4-6-20(26)14-22)17-21-7-5-9-23(28-21)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H
• InChIKey: ASOMXPLMWQYOMF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 155527946) is 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(Cl)c2)cc1.Cl.

What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

The InChIKey is ASOMXPLMWQYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S.ClH/c1-25(2,3)19-12-10-18(11-13-19)16-29(34(32,33)22-8-4-6-20(26)14-22)17-21-7-5-9-23(28-21)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H.

What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 538.50 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155527946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155527946 — identifiers, structure, computed properties (public domain)

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