4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

C23H21F2N3O3S — CID 46070914

IUPAC4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESO=C1N(Cc2ccc(F)cc2)CCCN1c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H21F2N3O3S/c24-18-7-5-17(6-8-18)16-27-13-2-14-28(23(27)29)21-4-1-3-20(15-21)26-32(30,31)22-11-9-19(25)10-12-22/h1,3-12,15,26H,2,13-14,16H2
InChIKeyPZVMIWKEIUXKCZ-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.60
Rot. Bonds6

About 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 46070914) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
PubChem CID46070914
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Name4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESO=C1N(Cc2ccc(F)cc2)CCCN1c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H21F2N3O3S/c24-18-7-5-17(6-8-18)16-27-13-2-14-28(23(27)29)21-4-1-3-20(15-21)26-32(30,31)22-11-9-19(25)10-12-22/h1,3-12,15,26H,2,13-14,16H2
InChIKeyPZVMIWKEIUXKCZ-UHFFFAOYSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 42869291
4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869228
N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869290
N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]ethanesulfonamide
CID 46041032
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide
CID 42868781
N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46069959
2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide
CID 46069971
N-[4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 42869133
1-[(4-fluorophenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814385
3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869211
4-chloro-N-[4-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869168
3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
CID 93040108

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 46070914) is 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is O=C1N(Cc2ccc(F)cc2)CCCN1c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The InChIKey is PZVMIWKEIUXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c24-18-7-5-17(6-8-18)16-27-13-2-14-28(23(27)29)21-4-1-3-20(15-21)26-32(30,31)22-11-9-19(25)10-12-22/h1,3-12,15,26H,2,13-14,16H2.
What are the key properties of 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 457.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46070914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).