N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide

C21H26F2N2O3S — CID 11339265

IUPACN-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H26F2N2O3S/c1-13(15-10-17(22)19(18(23)11-15)25-29(5,27)28)20(26)24-12-14-6-8-16(9-7-14)21(2,3)4/h6-11,13,25H,12H2,1-5H3,(H,24,26)
InChIKeyIIRSCYPPTBXNHL-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.05
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide

N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11339265) has the molecular formula C21H26F2N2O3S and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11339265
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H26F2N2O3S/c1-13(15-10-17(22)19(18(23)11-15)25-29(5,27)28)20(26)24-12-14-6-8-16(9-7-14)21(2,3)4/h6-11,13,25H,12H2,1-5H3,(H,24,26)
InChIKeyIIRSCYPPTBXNHL-UHFFFAOYSA-N
XLogP4.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.05
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
(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
(2R)-2-benzyl-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24755463
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 16223447
N-[[2-(dipropylamino)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063675

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide (CID 11339265) is N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is IIRSCYPPTBXNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c1-13(15-10-17(22)19(18(23)11-15)25-29(5,27)28)20(26)24-12-14-6-8-16(9-7-14)21(2,3)4/h6-11,13,25H,12H2,1-5H3,(H,24,26).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[(4-tert-butylphenyl)methyl]-2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 424.51 g/mol, XLogP of 4.05, 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-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11339265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).