4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide

C25H26FN3O4S — CID 42869258

IUPAC4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
SMILESCOc1cccc(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C25H26FN3O4S/c1-18-7-12-24(23(15-18)27-34(31,32)22-10-8-20(26)9-11-22)29-14-4-13-28(25(29)30)17-19-5-3-6-21(16-19)33-2/h3,5-12,15-16,27H,4,13-14,17H2,1-2H3
InChIKeyPRTDWTVHEXETFL-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.78
Rot. Bonds7

About 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide

4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide (PubChem CID 42869258) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
PubChem CID42869258
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
SMILESCOc1cccc(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C25H26FN3O4S/c1-18-7-12-24(23(15-18)27-34(31,32)22-10-8-20(26)9-11-22)29-14-4-13-28(25(29)30)17-19-5-3-6-21(16-19)33-2/h3,5-12,15-16,27H,4,13-14,17H2,1-2H3
InChIKeyPRTDWTVHEXETFL-UHFFFAOYSA-N
XLogP4.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide (CID 42869258) is 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide is COc1cccc(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The InChIKey is PRTDWTVHEXETFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-18-7-12-24(23(15-18)27-34(31,32)22-10-8-20(26)9-11-22)29-14-4-13-28(25(29)30)17-19-5-3-6-21(16-19)33-2/h3,5-12,15-16,27H,4,13-14,17H2,1-2H3.
What are the key properties of 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide has a molecular weight of 483.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 42869258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).