N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide

C22H29FN2O3S — CID 57396464

IUPACN-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide
SMILESCC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C22H29FN2O3S/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(26)22(4,5)17-11-12-19(18(23)13-17)25-29(6,27)28/h7-13,25H,14H2,1-6H3,(H,24,26)
InChIKeyXFWGKHADUBPWFF-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.09
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide

N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide (PubChem CID 57396464) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide
PubChem CID57396464
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide
SMILESCC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C22H29FN2O3S/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(26)22(4,5)17-11-12-19(18(23)13-17)25-29(6,27)28/h7-13,25H,14H2,1-6H3,(H,24,26)
InChIKeyXFWGKHADUBPWFF-UHFFFAOYSA-N
XLogP4.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide (CID 57396464) is N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide is CC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide?
The InChIKey is XFWGKHADUBPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(26)22(4,5)17-11-12-19(18(23)13-17)25-29(6,27)28/h7-13,25H,14H2,1-6H3,(H,24,26).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide?
N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide has a molecular weight of 420.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanamide is sourced from PubChem (CID 57396464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).