(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C17H15Cl3FN3O4S — CID 135317228

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317228) has the molecular formula C17H15Cl3FN3O4S and a molecular weight of 482.75 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317228
• Molecular Formula: C17H15Cl3FN3O4S
• Molecular Weight: 482.75 g/mol
• Exact Mass: 480.98
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(Cl)c(O)c(Cl)c2)NS1(=O)=O
• InChI: InChI=1S/C17H15Cl3FN3O4S/c1-24-15(17(26)22-9-2-3-13(21)10(18)6-9)7-14(23-29(24,27)28)8-4-11(19)16(25)12(20)5-8/h2-6,14-15,23,25H,7H2,1H3,(H,22,26)/t14-,15+/m1/s1
• InChIKey: QNSGKTRDGOBAFZ-CABCVRRESA-N
• XLogP: 3.71
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.75
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135317228) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(Cl)c(O)c(Cl)c2)NS1(=O)=O.

What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is QNSGKTRDGOBAFZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H15Cl3FN3O4S/c1-24-15(17(26)22-9-2-3-13(21)10(18)6-9)7-14(23-29(24,27)28)8-4-11(19)16(25)12(20)5-8/h2-6,14-15,23,25H,7H2,1H3,(H,22,26)/t14-,15+/m1/s1.

What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 482.75 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).