N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

C18H19FN2O5S — CID 66789376

IUPACN-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCC1(C)Oc2cc(NS(C)(=O)=O)cc(CO)c2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H19FN2O5S/c1-18(2)17(23)21(14-6-4-12(19)5-7-14)16-11(10-22)8-13(9-15(16)26-18)20-27(3,24)25/h4-9,20,22H,10H2,1-3H3
InChIKeyDSXHDXKULZGPMR-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.53
Rot. Bonds4

About N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide (PubChem CID 66789376) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
PubChem CID66789376
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCC1(C)Oc2cc(NS(C)(=O)=O)cc(CO)c2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H19FN2O5S/c1-18(2)17(23)21(14-6-4-12(19)5-7-14)16-11(10-22)8-13(9-15(16)26-18)20-27(3,24)25/h4-9,20,22H,10H2,1-3H3
InChIKeyDSXHDXKULZGPMR-UHFFFAOYSA-N
XLogP2.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide (CID 66789376) is N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide is CC1(C)Oc2cc(NS(C)(=O)=O)cc(CO)c2N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
The InChIKey is DSXHDXKULZGPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-18(2)17(23)21(14-6-4-12(19)5-7-14)16-11(10-22)8-13(9-15(16)26-18)20-27(3,24)25/h4-9,20,22H,10H2,1-3H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide has a molecular weight of 394.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide is sourced from PubChem (CID 66789376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).