N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide

C20H22F4N2O4S — CID 21097515

IUPACN-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide
SMILESCC(C)(c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1)C(F)(F)F
InChIInChI=1S/C20H22F4N2O4S/c1-19(2,20(22,23)24)14-5-7-15(8-6-14)30-12-18(27)25-11-13-4-9-17(16(21)10-13)26-31(3,28)29/h4-10,26H,11-12H2,1-3H3,(H,25,27)
InChIKeyMFRHXVIDSICJQE-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.73
Rot. Bonds8

About N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide

N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide (PubChem CID 21097515) has the molecular formula C20H22F4N2O4S and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide
PubChem CID21097515
Molecular FormulaC20H22F4N2O4S
Molecular Weight462.47 g/mol
Exact Mass462.12
IUPAC NameN-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide
SMILESCC(C)(c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1)C(F)(F)F
InChIInChI=1S/C20H22F4N2O4S/c1-19(2,20(22,23)24)14-5-7-15(8-6-14)30-12-18(27)25-11-13-4-9-17(16(21)10-13)26-31(3,28)29/h4-10,26H,11-12H2,1-3H3,(H,25,27)
InChIKeyMFRHXVIDSICJQE-UHFFFAOYSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide (CID 21097515) is N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide is CC(C)(c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1)C(F)(F)F.
What is the InChIKey of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide?
The InChIKey is MFRHXVIDSICJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O4S/c1-19(2,20(22,23)24)14-5-7-15(8-6-14)30-12-18(27)25-11-13-4-9-17(16(21)10-13)26-31(3,28)29/h4-10,26H,11-12H2,1-3H3,(H,25,27).
What are the key properties of N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide?
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide has a molecular weight of 462.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 21097515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).