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

C17H19FN2O3S — CID 24744806

IUPACN-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCC1(C)CN(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2O1
InChIInChI=1S/C17H19FN2O3S/c1-17(2)11-20(14-7-4-12(18)5-8-14)15-9-6-13(10-16(15)23-17)19-24(3,21)22/h4-10,19H,11H2,1-3H3
InChIKeyWPZPTJCDAZMPKJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.51
Rot. Bonds3

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

N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide (PubChem CID 24744806) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide
PubChem CID24744806
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC NameN-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCC1(C)CN(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2O1
InChIInChI=1S/C17H19FN2O3S/c1-17(2)11-20(14-7-4-12(18)5-8-14)15-9-6-13(10-16(15)23-17)19-24(3,21)22/h4-10,19H,11H2,1-3H3
InChIKeyWPZPTJCDAZMPKJ-UHFFFAOYSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide (CID 24744806) is N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide is CC1(C)CN(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2O1.
What is the InChIKey of N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide?
The InChIKey is WPZPTJCDAZMPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-17(2)11-20(14-7-4-12(18)5-8-14)15-9-6-13(10-16(15)23-17)19-24(3,21)22/h4-10,19H,11H2,1-3H3.
What are the key properties of N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide?
N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide has a molecular weight of 350.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]methanesulfonamide is sourced from PubChem (CID 24744806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).