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

C21H27FN2O3S — CID 44574354

IUPAC3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,25)
InChIKeyVDYASIZLCFWDDV-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.74
Rot. Bonds7

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

3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide (PubChem CID 44574354) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
PubChem CID44574354
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,25)
InChIKeyVDYASIZLCFWDDV-UHFFFAOYSA-N
XLogP3.74
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
2-[4-tert-butyl-2-(trifluoromethyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69404959
N-[(4-tert-butylphenyl)methyl]-1-[3-fluoro-4-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 57401678
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574006
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
2-(2-bromo-4-tert-butyl-5-fluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 24785186
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855577
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide (CID 44574354) is 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide is CC(C)(C)c1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The InChIKey is VDYASIZLCFWDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,25).
What are the key properties of 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide has a molecular weight of 406.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide is sourced from PubChem (CID 44574354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).