2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C18H18F3N3O4S — CID 2474797

IUPAC2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H18F3N3O4S/c1-11-3-5-12(6-4-11)29(27,28)24(2)10-16(26)22-9-15(25)23-14-8-7-13(19)17(20)18(14)21/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyCJWKINWXMSZAQT-UHFFFAOYSA-N
MW429.42 g/mol
LogP1.79
Rot. Bonds7

About 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2474797) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2474797
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H18F3N3O4S/c1-11-3-5-12(6-4-11)29(27,28)24(2)10-16(26)22-9-15(25)23-14-8-7-13(19)17(20)18(14)21/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyCJWKINWXMSZAQT-UHFFFAOYSA-N
XLogP1.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 2474797) is 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is CJWKINWXMSZAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-11-3-5-12(6-4-11)29(27,28)24(2)10-16(26)22-9-15(25)23-14-8-7-13(19)17(20)18(14)21/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 429.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2474797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).