(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C18H17ClF3N3O4S — CID 135316899

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316899) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316899
• Molecular Formula: C18H17ClF3N3O4S
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.06
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-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(OC(F)F)c2)NS1(=O)=O
• InChI: InChI=1S/C18H17ClF3N3O4S/c1-25-16(17(26)23-11-5-6-14(20)13(19)8-11)9-15(24-30(25,27)28)10-3-2-4-12(7-10)29-18(21)22/h2-8,15-16,18,24H,9H2,1H3,(H,23,26)/t15-,16+/m0/s1
• InChIKey: AGABVQVVNXFBPR-JKSUJKDBSA-N
• XLogP: 3.30
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316899) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-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(OC(F)F)c2)NS1(=O)=O.

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

The InChIKey is AGABVQVVNXFBPR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c1-25-16(17(26)23-11-5-6-14(20)13(19)8-11)9-15(24-30(25,27)28)10-3-2-4-12(7-10)29-18(21)22/h2-8,15-16,18,24H,9H2,1H3,(H,23,26)/t15-,16+/m0/s1.

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).