N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C25H35FN2O4S — CID 67440351

IUPACN-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C)COc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H35FN2O4S/c1-16(2)15-32-23-13-20(25(4,5)6)10-8-19(23)14-27-24(29)17(3)18-9-11-22(21(26)12-18)28-33(7,30)31/h8-13,16-17,28H,14-15H2,1-7H3,(H,27,29)
InChIKeyLWFAOBSVSIMQKQ-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.95
Rot. Bonds9

About N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67440351) has the molecular formula C25H35FN2O4S and a molecular weight of 478.63 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID67440351
Molecular FormulaC25H35FN2O4S
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC NameN-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C)COc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H35FN2O4S/c1-16(2)15-32-23-13-20(25(4,5)6)10-8-19(23)14-27-24(29)17(3)18-9-11-22(21(26)12-18)28-33(7,30)31/h8-13,16-17,28H,14-15H2,1-7H3,(H,27,29)
InChIKeyLWFAOBSVSIMQKQ-UHFFFAOYSA-N
XLogP4.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67440351) is N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C)COc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is LWFAOBSVSIMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O4S/c1-16(2)15-32-23-13-20(25(4,5)6)10-8-19(23)14-27-24(29)17(3)18-9-11-22(21(26)12-18)28-33(7,30)31/h8-13,16-17,28H,14-15H2,1-7H3,(H,27,29).
What are the key properties of N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 478.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67440351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).