(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

C18H17F2N3O3S — CID 92715069

IUPAC(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESC[C@@H](CC(=O)Nc1ccc(F)c(F)c1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C18H17F2N3O3S/c1-11(9-18(24)21-12-6-7-13(19)14(20)10-12)8-17-22-15-4-2-3-5-16(15)27(25,26)23-17/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,23)/t11-/m1/s1
InChIKeyQCZGWTFXDOJRNG-LLVKDONJSA-N
MW393.42 g/mol
LogP3.53
Rot. Bonds5

About (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (PubChem CID 92715069) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
PubChem CID92715069
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESC[C@@H](CC(=O)Nc1ccc(F)c(F)c1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C18H17F2N3O3S/c1-11(9-18(24)21-12-6-7-13(19)14(20)10-12)8-17-22-15-4-2-3-5-16(15)27(25,26)23-17/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,23)/t11-/m1/s1
InChIKeyQCZGWTFXDOJRNG-LLVKDONJSA-N
XLogP3.53
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 22588774
N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 22588942
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 22588531
(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
CID 42585078
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715060
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(3-methylphenyl)butanamide
CID 22588518
N-(2,6-dimethylphenyl)-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 22588773
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate
CID 18560261
N-(3,4-difluorophenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 29101500
N-(3,4-dichlorophenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579973

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The IUPAC name of (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (CID 92715069) is (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.
What is the SMILES notation for (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The canonical SMILES for (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is C[C@@H](CC(=O)Nc1ccc(F)c(F)c1)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The InChIKey is QCZGWTFXDOJRNG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-11(9-18(24)21-12-6-7-13(19)14(20)10-12)8-17-22-15-4-2-3-5-16(15)27(25,26)23-17/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,23)/t11-/m1/s1.
What are the key properties of (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide has a molecular weight of 393.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is sourced from PubChem (CID 92715069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).