N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C26H29F3N2O4S — CID 4131943

IUPACN-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C26H29F3N2O4S/c1-19(2)15-31(36(33,34)24-11-7-10-22(14-24)26(27,28)29)18-25(32)30(16-21-8-5-4-6-9-21)17-23-13-12-20(3)35-23/h4-14,19H,15-18H2,1-3H3
InChIKeyWFRDQLNUAFSWPL-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.48
Rot. Bonds10

About N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 4131943) has the molecular formula C26H29F3N2O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID4131943
Molecular FormulaC26H29F3N2O4S
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC NameN-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C26H29F3N2O4S/c1-19(2)15-31(36(33,34)24-11-7-10-22(14-24)26(27,28)29)18-25(32)30(16-21-8-5-4-6-9-21)17-23-13-12-20(3)35-23/h4-14,19H,15-18H2,1-3H3
InChIKeyWFRDQLNUAFSWPL-UHFFFAOYSA-N
XLogP5.48
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 4131943) is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is WFRDQLNUAFSWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4S/c1-19(2)15-31(36(33,34)24-11-7-10-22(14-24)26(27,28)29)18-25(32)30(16-21-8-5-4-6-9-21)17-23-13-12-20(3)35-23/h4-14,19H,15-18H2,1-3H3.
What are the key properties of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 522.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 4131943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).