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

C19H21Cl2N3O4S — CID 15988183

IUPACN-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1Cl
InChIInChI=1S/C19H21Cl2N3O4S/c1-28-18-8-7-16(11-17(18)21)22-19(25)13-24-10-2-9-23(29(24,26)27)12-14-3-5-15(20)6-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,25)
InChIKeyINNDIFHSEAEXIT-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.39
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 15988183) has the molecular formula C19H21Cl2N3O4S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID15988183
Molecular FormulaC19H21Cl2N3O4S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1Cl
InChIInChI=1S/C19H21Cl2N3O4S/c1-28-18-8-7-16(11-17(18)21)22-19(25)13-24-10-2-9-23(29(24,26)27)12-14-3-5-15(20)6-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,25)
InChIKeyINNDIFHSEAEXIT-UHFFFAOYSA-N
XLogP3.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1108099
N-(3-chloro-4-methoxyphenyl)-N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-methylglycinamide
CID 1331482
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 15988183) is N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is COc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is INNDIFHSEAEXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S/c1-28-18-8-7-16(11-17(18)21)22-19(25)13-24-10-2-9-23(29(24,26)27)12-14-3-5-15(20)6-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 458.37 g/mol, XLogP of 3.39, 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-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 15988183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).