N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide

C39H33Cl3F4N2O5S — CID 170122197

About N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide

N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide (PubChem CID 170122197) has the molecular formula C39H33Cl3F4N2O5S and a molecular weight of 824.12 g/mol. Its IUPAC name is N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide
• PubChem CID: 170122197
• Molecular Formula: C39H33Cl3F4N2O5S
• Molecular Weight: 824.12 g/mol
• Exact Mass: 822.11
• IUPAC Name: N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide
• SMILES: CC(=O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)c(OC2CC2)c1
• InChI: InChI=1S/C39H33Cl3F4N2O5S/c1-20(49)24-7-11-31(32(15-24)53-29-9-10-29)48(17-21-12-26(22-2-3-22)14-27(13-21)23-4-5-23)33(50)19-47(18-25-6-8-28(43)16-30(25)40)54(51,52)39-37(45)34(41)36(44)35(42)38(39)46/h6-8,11-16,22-23,29H,2-5,9-10,17-19H2,1H3
• InChIKey: MSENQRNWSLMPAL-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.12
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide?

The IUPAC name of N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide (CID 170122197) is N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide.

What is the SMILES notation for N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide?

The canonical SMILES for N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide is CC(=O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)c(OC2CC2)c1.

What is the InChIKey of N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide?

The InChIKey is MSENQRNWSLMPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl3F4N2O5S/c1-20(49)24-7-11-31(32(15-24)53-29-9-10-29)48(17-21-12-26(22-2-3-22)14-27(13-21)23-4-5-23)33(50)19-47(18-25-6-8-28(43)16-30(25)40)54(51,52)39-37(45)34(41)36(44)35(42)38(39)46/h6-8,11-16,22-23,29H,2-5,9-10,17-19H2,1H3.

What are the key properties of N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide?

N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide has a molecular weight of 824.12 g/mol, XLogP of 10.13, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide is sourced from PubChem (CID 170122197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).