4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C20H21FN2O3S — CID 155941476

IUPAC4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(CC2CCCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c21-17-11-9-16(10-12-17)14-23-20(24)22(13-15-5-1-2-6-15)18-7-3-4-8-19(18)27(23,25)26/h3-4,7-12,15H,1-2,5-6,13-14H2
InChIKeySSFVEMYOBILFOS-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.15
Rot. Bonds4

About 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 155941476) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID155941476
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(CC2CCCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c21-17-11-9-16(10-12-17)14-23-20(24)22(13-15-5-1-2-6-15)18-7-3-4-8-19(18)27(23,25)26/h3-4,7-12,15H,1-2,5-6,13-14H2
InChIKeySSFVEMYOBILFOS-UHFFFAOYSA-N
XLogP4.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 155977370
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449
4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854395
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721890
N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588995
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840
4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 146971301
2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16876023
4-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18592043
10-[(4-fluorophenyl)methyl]-2,2-dioxo-3H-[1,2,4]thiadiazolo[3,4-b]quinazolin-5-one
CID 14639015

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 155941476) is 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(CC2CCCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SSFVEMYOBILFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-17-11-9-16(10-12-17)14-23-20(24)22(13-15-5-1-2-6-15)18-7-3-4-8-19(18)27(23,25)26/h3-4,7-12,15H,1-2,5-6,13-14H2.
What are the key properties of 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 388.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 155941476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).