N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide

C18H20FNO5S2 — CID 58869167

IUPACN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1)S(C)(=O)=O
InChIInChI=1S/C18H20FNO5S2/c1-20(26(2,21)22)12-15-8-6-13-7-9-17(11-18(13)25-15)27(23,24)16-5-3-4-14(19)10-16/h3-5,7,9-11,15H,6,8,12H2,1-2H3/t15-/m1/s1
InChIKeyJXVDYSVGVXOAOS-OAHLLOKOSA-N
MW413.49 g/mol
LogP2.24
Rot. Bonds5

About N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide

N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 58869167) has the molecular formula C18H20FNO5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID58869167
Molecular FormulaC18H20FNO5S2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC NameN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1)S(C)(=O)=O
InChIInChI=1S/C18H20FNO5S2/c1-20(26(2,21)22)12-15-8-6-13-7-9-17(11-18(13)25-15)27(23,24)16-5-3-4-14(19)10-16/h3-5,7,9-11,15H,6,8,12H2,1-2H3/t15-/m1/s1
InChIKeyJXVDYSVGVXOAOS-OAHLLOKOSA-N
XLogP2.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide (CID 58869167) is N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide is CN(C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1)S(C)(=O)=O.
What is the InChIKey of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is JXVDYSVGVXOAOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20FNO5S2/c1-20(26(2,21)22)12-15-8-6-13-7-9-17(11-18(13)25-15)27(23,24)16-5-3-4-14(19)10-16/h3-5,7,9-11,15H,6,8,12H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide?
N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 413.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58869167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).