[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid

C27H34N4O6S — CID 87655530

About [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid

[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid (PubChem CID 87655530) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid.

Molecular Properties

• Compound Name: [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid
• PubChem CID: 87655530
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid
• SMILES: CC(C)CN(CCC(Cc1ccc(OCc2ccccn2)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H34N4O6S/c1-20(2)18-30(38(35,36)26-12-8-22(28)9-13-26)16-14-24(31(34)27(32)33)17-21-6-10-25(11-7-21)37-19-23-5-3-4-15-29-23/h3-13,15,20,24,34H,14,16-19,28H2,1-2H3,(H,32,33)
• InChIKey: WDPRGGGMGUTZJU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 146.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

The IUPAC name of [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid (CID 87655530) is [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid.

What is the SMILES notation for [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

The canonical SMILES for [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid is CC(C)CN(CCC(Cc1ccc(OCc2ccccn2)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

The InChIKey is WDPRGGGMGUTZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-20(2)18-30(38(35,36)26-12-8-22(28)9-13-26)16-14-24(31(34)27(32)33)17-21-6-10-25(11-7-21)37-19-23-5-3-4-15-29-23/h3-13,15,20,24,34H,14,16-19,28H2,1-2H3,(H,32,33).

What are the key properties of [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid has a molecular weight of 542.66 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-hydroxycarbamic acid is sourced from PubChem (CID 87655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).