N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide

C₃₀H₃₃ClN₂O₅S — CID 155535123

About N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide

N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide (PubChem CID 155535123) has the molecular formula C₃₀H₃₃ClN₂O₅S and a molecular weight of 569.12 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
• PubChem CID: 155535123
• Molecular Formula: C₃₀H₃₃ClN₂O₅S
• Molecular Weight: 569.12 g/mol
• Exact Mass: 568.18
• IUPAC Name: N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
• SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H33ClN2O5S/c1-4-17-32-39(35,36)28-13-8-23(9-14-28)16-18-33(30(34)20-24-6-11-27(37-3)12-7-24)22-25-21-26(31)10-15-29(25)38-19-5-2/h1,6-15,21,32H,5,16-20,22H2,2-3H3
• InChIKey: OOQCXFVZIFIBJE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?

The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide (CID 155535123) is N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide.

What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?

The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(OC)cc2)cc1.

What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?

The InChIKey is OOQCXFVZIFIBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-4-17-32-39(35,36)28-13-8-23(9-14-28)16-18-33(30(34)20-24-6-11-27(37-3)12-7-24)22-25-21-26(31)10-15-29(25)38-19-5-2/h1,6-15,21,32H,5,16-20,22H2,2-3H3.

What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?

N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide has a molecular weight of 569.12 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 155535123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155535123 — identifiers, structure, computed properties (public domain)

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