N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide

C29H28F2N4O6S — CID 23016738

About N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide

N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide (PubChem CID 23016738) has the molecular formula C29H28F2N4O6S and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
• PubChem CID: 23016738
• Molecular Formula: C29H28F2N4O6S
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C29H28F2N4O6S/c1-40-23-5-2-4-22(17-23)29(37)32-13-15-41-27-16-20(19-35-14-3-12-33-35)6-7-21(27)8-11-28(36)34-42(38,39)24-9-10-25(30)26(31)18-24/h2-7,9-10,12,14,16-18H,8,11,13,15,19H2,1H3,(H,32,37)(H,34,36)
• InChIKey: JXZHKUPGJXLAFR-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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 N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?

The IUPAC name of N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide (CID 23016738) is N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?

The canonical SMILES for N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c1.

What is the InChIKey of N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?

The InChIKey is JXZHKUPGJXLAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O6S/c1-40-23-5-2-4-22(17-23)29(37)32-13-15-41-27-16-20(19-35-14-3-12-33-35)6-7-21(27)8-11-28(36)34-42(38,39)24-9-10-25(30)26(31)18-24/h2-7,9-10,12,14,16-18H,8,11,13,15,19H2,1H3,(H,32,37)(H,34,36).

What are the key properties of N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?

N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide has a molecular weight of 598.63 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 23016738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).