2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide

C36H38FN3O6S — CID 23017523

IUPAC2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(=O)CCc2ccc(COc3ccccc3)cc2C(=O)NC(CC(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H38FN3O6S/c1-24(2)21-34(28-11-14-29(37)15-12-28)39-36(43)33-22-26(23-46-31-7-5-4-6-8-31)9-10-27(33)13-20-35(42)40-47(44,45)32-18-16-30(17-19-32)38-25(3)41/h4-12,14-19,22,24,34H,13,20-21,23H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)
InChIKeyZQFLICSREOUVCC-UHFFFAOYSA-N
MW659.78 g/mol
LogP6.32
Rot. Bonds14

About 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide

2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide (PubChem CID 23017523) has the molecular formula C36H38FN3O6S and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide.

Molecular Properties

Compound Name2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
PubChem CID23017523
Molecular FormulaC36H38FN3O6S
Molecular Weight659.78 g/mol
Exact Mass659.25
IUPAC Name2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(=O)CCc2ccc(COc3ccccc3)cc2C(=O)NC(CC(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H38FN3O6S/c1-24(2)21-34(28-11-14-29(37)15-12-28)39-36(43)33-22-26(23-46-31-7-5-4-6-8-31)9-10-27(33)13-20-35(42)40-47(44,45)32-18-16-30(17-19-32)38-25(3)41/h4-12,14-19,22,24,34H,13,20-21,23H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)
InChIKeyZQFLICSREOUVCC-UHFFFAOYSA-N
XLogP6.32
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
The IUPAC name of 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide (CID 23017523) is 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide.
What is the SMILES notation for 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
The canonical SMILES for 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide is CC(=O)Nc1ccc(S(=O)(=O)NC(=O)CCc2ccc(COc3ccccc3)cc2C(=O)NC(CC(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
The InChIKey is ZQFLICSREOUVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O6S/c1-24(2)21-34(28-11-14-29(37)15-12-28)39-36(43)33-22-26(23-46-31-7-5-4-6-8-31)9-10-27(33)13-20-35(42)40-47(44,45)32-18-16-30(17-19-32)38-25(3)41/h4-12,14-19,22,24,34H,13,20-21,23H2,1-3H3,(H,38,41)(H,39,43)(H,40,42).
What are the key properties of 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide has a molecular weight of 659.78 g/mol, XLogP of 6.32, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetamidophenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide is sourced from PubChem (CID 23017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).