[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate

C27H30N4O7S — CID 70213122

About [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate

[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate (PubChem CID 70213122) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate.

Molecular Properties

• Compound Name: [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
• PubChem CID: 70213122
• Molecular Formula: C27H30N4O7S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.18
• IUPAC Name: [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
• SMILES: CCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1
• InChI: InChI=1S/C27H30N4O7S/c1-2-37-18-17-29-27(34)38-24-15-12-22(19-30-24)26(33)31-39(35,36)23-13-10-21(11-14-23)25(32)28-16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-15,19H,2,6,9,16-18H2,1H3,(H,28,32)(H,29,34)(H,31,33)
• InChIKey: SOAAZXIXBCPTDP-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate?

The IUPAC name of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate (CID 70213122) is [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate.

What is the SMILES notation for [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate?

The canonical SMILES for [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate is CCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1.

What is the InChIKey of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate?

The InChIKey is SOAAZXIXBCPTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-2-37-18-17-29-27(34)38-24-15-12-22(19-30-24)26(33)31-39(35,36)23-13-10-21(11-14-23)25(32)28-16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-15,19H,2,6,9,16-18H2,1H3,(H,28,32)(H,29,34)(H,31,33).

What are the key properties of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate?

[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate has a molecular weight of 554.63 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate is sourced from PubChem (CID 70213122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).