2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C₂₄H₂₉ClN₄O₄S — CID 155550015

About 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 155550015) has the molecular formula C₂₄H₂₉ClN₄O₄S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
• PubChem CID: 155550015
• Molecular Formula: C₂₄H₂₉ClN₄O₄S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C24H28N4O4S.ClH/c29-24(30)18-26-23-14-7-12-21(27-23)19-28(33(31,32)22-13-8-15-25-17-22)16-6-2-5-11-20-9-3-1-4-10-20;/h1,3-4,7-10,12-15,17H,2,5-6,11,16,18-19H2,(H,26,27)(H,29,30);1H
• InChIKey: QQJZPADQYZVVOQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 155550015) is 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1.

What is the InChIKey of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

The InChIKey is QQJZPADQYZVVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S.ClH/c29-24(30)18-26-23-14-7-12-21(27-23)19-28(33(31,32)22-13-8-15-25-17-22)16-6-2-5-11-20-9-3-1-4-10-20;/h1,3-4,7-10,12-15,17H,2,5-6,11,16,18-19H2,(H,26,27)(H,29,30);1H.

What are the key properties of 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?

2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155550015 — identifiers, structure, computed properties (public domain)

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