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

C21H27FN2O3S — CID 11188965

IUPACN-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-14(18-11-10-17(12-19(18)22)24-28(5,26)27)20(25)23-13-15-6-8-16(9-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyRTHSFVJJKPPSPT-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.91
Rot. Bonds6

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

N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11188965) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11188965
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-14(18-11-10-17(12-19(18)22)24-28(5,26)27)20(25)23-13-15-6-8-16(9-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyRTHSFVJJKPPSPT-UHFFFAOYSA-N
XLogP3.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24742043
2-[(4-Tert-butylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11364848
2-[(4-Tert-butylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11387011
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11443800
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)-2-methylpropanamido]propyl 2,2-dimethylpropanoate
CID 11478167
2-[(3,4-Dimethylphenyl)methyl]-3-{[1-(3-fluoro-4-methanesulfonamidophenyl)cyclopropyl]formamido}propyl 2,2-dimethylpropanoate
CID 24754324
(2S)-2-benzyl-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754526
(2S)-2-benzyl-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754527
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754528
(2R)-2-benzyl-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754606
(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754607
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24755458

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 11188965) is N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1F.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is RTHSFVJJKPPSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-14(18-11-10-17(12-19(18)22)24-28(5,26)27)20(25)23-13-15-6-8-16(9-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 406.52 g/mol, XLogP of 3.91, 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-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11188965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).