N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C19H21ClFN3O4S — CID 20952635

IUPACN-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)cc1Cl
InChIInChI=1S/C19H21ClFN3O4S/c1-28-18-7-6-16(11-17(18)20)22-19(25)13-24-9-3-8-23(29(24,26)27)12-14-4-2-5-15(21)10-14/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,25)
InChIKeyFDGRHQWKZKCPRC-UHFFFAOYSA-N
MW441.91 g/mol
LogP2.88
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 20952635) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID20952635
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)cc1Cl
InChIInChI=1S/C19H21ClFN3O4S/c1-28-18-7-6-16(11-17(18)20)22-19(25)13-24-9-3-8-23(29(24,26)27)12-14-4-2-5-15(21)10-14/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,25)
InChIKeyFDGRHQWKZKCPRC-UHFFFAOYSA-N
XLogP2.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030292
2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 46279768
N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199094
N-(3,5-dimethylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199093
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 53199056
2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(3-fluorophenyl)acetamide
CID 46343891
N-(5-fluoro-2-methylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030297
N-(2,4-difluorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952637
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590459
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921472

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 20952635) is N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is COc1ccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is FDGRHQWKZKCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-28-18-7-6-16(11-17(18)20)22-19(25)13-24-9-3-8-23(29(24,26)27)12-14-4-2-5-15(21)10-14/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 441.91 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 20952635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).