2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide

C22H28ClN3O3S — CID 20952508

IUPAC2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C22H28ClN3O3S/c1-18(11-12-19-7-3-2-4-8-19)24-22(27)17-26-14-6-13-25(30(26,28)29)16-20-9-5-10-21(23)15-20/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyQOMYWEOVKOLHJO-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.23
Rot. Bonds8

About 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 20952508) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID20952508
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C22H28ClN3O3S/c1-18(11-12-19-7-3-2-4-8-19)24-22(27)17-26-14-6-13-25(30(26,28)29)16-20-9-5-10-21(23)15-20/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyQOMYWEOVKOLHJO-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 20952508) is 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O.
What is the InChIKey of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is QOMYWEOVKOLHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-18(11-12-19-7-3-2-4-8-19)24-22(27)17-26-14-6-13-25(30(26,28)29)16-20-9-5-10-21(23)15-20/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27).
What are the key properties of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 450.00 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 20952508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).