N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H27FN2O6S — CID 51671736

IUPACN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
InChIInChI=1S/C23H27FN2O6S/c1-16-12-25(13-17(2)32-16)23(27)15-26(14-18-3-5-19(24)6-4-18)33(28,29)20-7-8-21-22(11-20)31-10-9-30-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyLJYMTGKYGRXVCY-IRXDYDNUSA-N
MW478.54 g/mol
LogP2.42
Rot. Bonds6

About N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 51671736) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID51671736
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
InChIInChI=1S/C23H27FN2O6S/c1-16-12-25(13-17(2)32-16)23(27)15-26(14-18-3-5-19(24)6-4-18)33(28,29)20-7-8-21-22(11-20)31-10-9-30-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyLJYMTGKYGRXVCY-IRXDYDNUSA-N
XLogP2.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 51671736) is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1.
What is the InChIKey of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LJYMTGKYGRXVCY-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-16-12-25(13-17(2)32-16)23(27)15-26(14-18-3-5-19(24)6-4-18)33(28,29)20-7-8-21-22(11-20)31-10-9-30-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 478.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 51671736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).