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

C17H17ClFN3O4S — CID 135316849

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

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316849) has the molecular formula C17H17ClFN3O4S and a molecular weight of 413.86 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-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-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316849
• Molecular Formula: C17H17ClFN3O4S
• Molecular Weight: 413.86 g/mol
• Exact Mass: 413.06
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-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](c2cccc(O)c2)NS1(=O)=O
• InChI: InChI=1S/C17H17ClFN3O4S/c1-22-16(17(24)20-11-5-6-14(19)13(18)8-11)9-15(21-27(22,25)26)10-3-2-4-12(23)7-10/h2-8,15-16,21,23H,9H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: SXZMJHHSUYKLEE-CVEARBPZSA-N
• XLogP: 2.40
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.86
LogP ≤ 5	2.40
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-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-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316849) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-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-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-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](c2cccc(O)c2)NS1(=O)=O.

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

The InChIKey is SXZMJHHSUYKLEE-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S/c1-22-16(17(24)20-11-5-6-14(19)13(18)8-11)9-15(21-27(22,25)26)10-3-2-4-12(23)7-10/h2-8,15-16,21,23H,9H2,1H3,(H,20,24)/t15-,16+/m1/s1.

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

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 2.40, 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-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).