N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C26H27F3N2O6S — CID 4617118

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O6S/c1-18(2)13-31(38(33,34)22-7-3-5-20(12-22)26(27,28)29)16-25(32)30(15-21-6-4-10-35-21)14-19-8-9-23-24(11-19)37-17-36-23/h3-12,18H,13-17H2,1-2H3
InChIKeySLZMEBRUEDDEMK-UHFFFAOYSA-N
MW552.57 g/mol
LogP4.90
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 4617118) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID4617118
Molecular FormulaC26H27F3N2O6S
Molecular Weight552.57 g/mol
Exact Mass552.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O6S/c1-18(2)13-31(38(33,34)22-7-3-5-20(12-22)26(27,28)29)16-25(32)30(15-21-6-4-10-35-21)14-19-8-9-23-24(11-19)37-17-36-23/h3-12,18H,13-17H2,1-2H3
InChIKeySLZMEBRUEDDEMK-UHFFFAOYSA-N
XLogP4.90
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-phenylethyl)acetamide
CID 4535974
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4077906
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 4131943
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5094911
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide
CID 42773400
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-2-methylpropanamide
CID 5038218
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4577854
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 4179115
N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5041422
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174409
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 3294592
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1058880

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 4617118) is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is SLZMEBRUEDDEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O6S/c1-18(2)13-31(38(33,34)22-7-3-5-20(12-22)26(27,28)29)16-25(32)30(15-21-6-4-10-35-21)14-19-8-9-23-24(11-19)37-17-36-23/h3-12,18H,13-17H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 552.57 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 4617118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).