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

C18H17ClF3N3O4S — CID 146619481

IUPAC(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(OC(F)F)cc2)NS1(=O)=O
InChIInChI=1S/C18H17ClF3N3O4S/c1-25-16(17(26)23-11-4-7-14(20)13(19)8-11)9-15(24-30(25,27)28)10-2-5-12(6-3-10)29-18(21)22/h2-8,15-16,18,24H,9H2,1H3,(H,23,26)/t15-,16?/m0/s1
InChIKeyLZOCLZGGTMNXEE-VYRBHSGPSA-N
MW463.87 g/mol
LogP3.30
Rot. Bonds5

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

(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 146619481) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID146619481
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC Name(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(OC(F)F)cc2)NS1(=O)=O
InChIInChI=1S/C18H17ClF3N3O4S/c1-25-16(17(26)23-11-4-7-14(20)13(19)8-11)9-15(24-30(25,27)28)10-2-5-12(6-3-10)29-18(21)22/h2-8,15-16,18,24H,9H2,1H3,(H,23,26)/t15-,16?/m0/s1
InChIKeyLZOCLZGGTMNXEE-VYRBHSGPSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316899
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
(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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316849
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 159077158
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 146619481) is (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(OC(F)F)cc2)NS1(=O)=O.
What is the InChIKey of (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is LZOCLZGGTMNXEE-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c1-25-16(17(26)23-11-4-7-14(20)13(19)8-11)9-15(24-30(25,27)28)10-2-5-12(6-3-10)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 (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(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 (5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 146619481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).