4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H19FN2O4S — CID 53282988

IUPAC4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NCc2cccc(F)c2)Oc2ccccc21
InChIInChI=1S/C18H19FN2O4S/c1-2-26(23,24)21-12-17(25-16-9-4-3-8-15(16)21)18(22)20-11-13-6-5-7-14(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,22)
InChIKeyGMIVIFAVSPPBMU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.06
Rot. Bonds5

About 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53282988) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53282988
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NCc2cccc(F)c2)Oc2ccccc21
InChIInChI=1S/C18H19FN2O4S/c1-2-26(23,24)21-12-17(25-16-9-4-3-8-15(16)21)18(22)20-11-13-6-5-7-14(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,22)
InChIKeyGMIVIFAVSPPBMU-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
N-[(3-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43123311
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076327
(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057302
(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049673
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53282988) is 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1CC(C(=O)NCc2cccc(F)c2)Oc2ccccc21.
What is the InChIKey of 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GMIVIFAVSPPBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-2-26(23,24)21-12-17(25-16-9-4-3-8-15(16)21)18(22)20-11-13-6-5-7-14(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,22).
What are the key properties of 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53282988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).