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

C18H19FN2O3S — CID 25183420

IUPACN-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)cc2c1C(c1ccc(F)cc1)=NC(C)(C)O2
InChIInChI=1S/C18H19FN2O3S/c1-11-9-14(21-25(4,22)23)10-15-16(11)17(20-18(2,3)24-15)12-5-7-13(19)8-6-12/h5-10,21H,1-4H3
InChIKeyXAJFOFMNPJDDPT-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.47
Rot. Bonds3

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

N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide (PubChem CID 25183420) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide
PubChem CID25183420
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)cc2c1C(c1ccc(F)cc1)=NC(C)(C)O2
InChIInChI=1S/C18H19FN2O3S/c1-11-9-14(21-25(4,22)23)10-15-16(11)17(20-18(2,3)24-15)12-5-7-13(19)8-6-12/h5-10,21H,1-4H3
InChIKeyXAJFOFMNPJDDPT-UHFFFAOYSA-N
XLogP3.47
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.47
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)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide (CID 25183420) is N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide is Cc1cc(NS(C)(=O)=O)cc2c1C(c1ccc(F)cc1)=NC(C)(C)O2.
What is the InChIKey of N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide?
The InChIKey is XAJFOFMNPJDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-11-9-14(21-25(4,22)23)10-15-16(11)17(20-18(2,3)24-15)12-5-7-13(19)8-6-12/h5-10,21H,1-4H3.
What are the key properties of N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide?
N-[4-(4-fluorophenyl)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide has a molecular weight of 362.43 g/mol, XLogP of 3.47, 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)-2,2,5-trimethyl-1,3-benzoxazin-7-yl]methanesulfonamide is sourced from PubChem (CID 25183420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).