2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

C21H25FN2O5S — CID 21097453

IUPAC2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC1(C)CCOc2cc(OCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21
InChIInChI=1S/C21H25FN2O5S/c1-21(2)8-9-28-19-11-15(5-6-16(19)21)29-13-20(25)23-12-14-4-7-18(17(22)10-14)24-30(3,26)27/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,23,25)
InChIKeyKWNPPICMXBKQRI-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.95
Rot. Bonds7

About 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 21097453) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID21097453
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC1(C)CCOc2cc(OCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21
InChIInChI=1S/C21H25FN2O5S/c1-21(2)8-9-28-19-11-15(5-6-16(19)21)29-13-20(25)23-12-14-4-7-18(17(22)10-14)24-30(3,26)27/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,23,25)
InChIKeyKWNPPICMXBKQRI-UHFFFAOYSA-N
XLogP2.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[[6-(fluoromethyl)-3-pyridinyl]oxy]acetamide
CID 70828100
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574006
2-[4-tert-butyl-2-(trifluoromethyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69404959
2-(1,3-benzodioxol-5-yloxy)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69381054
2-(2-bromo-4-tert-butyl-5-fluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 24785186
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 110784257
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
2-(4-tert-butylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 27761157
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-naphthalen-2-yloxyacetamide
CID 26678252
1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 72709095

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (CID 21097453) is 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is CC1(C)CCOc2cc(OCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21.
What is the InChIKey of 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is KWNPPICMXBKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-21(2)8-9-28-19-11-15(5-6-16(19)21)29-13-20(25)23-12-14-4-7-18(17(22)10-14)24-30(3,26)27/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,23,25).
What are the key properties of 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 21097453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).