2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride

C23H34ClN3O5S — CID 22644798

About 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride

2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride (PubChem CID 22644798) has the molecular formula C23H34ClN3O5S and a molecular weight of 500.06 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride
• PubChem CID: 22644798
• Molecular Formula: C23H34ClN3O5S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride
• SMILES: CC#CCOc1ccc(S(=O)(=O)N(CC#CCN(CC)CC)C(C(=O)NO)C(C)C)cc1.Cl
• InChI: InChI=1S/C23H33N3O5S.ClH/c1-6-9-18-31-20-12-14-21(15-13-20)32(29,30)26(22(19(4)5)23(27)24-28)17-11-10-16-25(7-2)8-3;/h12-15,19,22,28H,7-8,16-18H2,1-5H3,(H,24,27);1H
• InChIKey: GGDYFQBUQITYHZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride?

The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride (CID 22644798) is 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride.

What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride?

The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride is CC#CCOc1ccc(S(=O)(=O)N(CC#CCN(CC)CC)C(C(=O)NO)C(C)C)cc1.Cl.

What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride?

The InChIKey is GGDYFQBUQITYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S.ClH/c1-6-9-18-31-20-12-14-21(15-13-20)32(29,30)26(22(19(4)5)23(27)24-28)17-11-10-16-25(7-2)8-3;/h12-15,19,22,28H,7-8,16-18H2,1-5H3,(H,24,27);1H.

What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride?

2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride has a molecular weight of 500.06 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 22644798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).