(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

C19H19Cl2N3O3S — CID 27532681

IUPAC(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESC[C@@H](CC(=O)NCc1ccc(Cl)cc1Cl)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H19Cl2N3O3S/c1-12(9-19(25)22-11-13-6-7-14(20)10-15(13)21)8-18-23-16-4-2-3-5-17(16)28(26,27)24-18/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t12-/m1/s1
InChIKeyPIYFVECBWWZCQQ-GFCCVEGCSA-N
MW440.35 g/mol
LogP4.24
Rot. Bonds6

About (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (PubChem CID 27532681) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
PubChem CID27532681
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESC[C@@H](CC(=O)NCc1ccc(Cl)cc1Cl)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H19Cl2N3O3S/c1-12(9-19(25)22-11-13-6-7-14(20)10-15(13)21)8-18-23-16-4-2-3-5-17(16)28(26,27)24-18/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t12-/m1/s1
InChIKeyPIYFVECBWWZCQQ-GFCCVEGCSA-N
XLogP4.24
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 22588942
(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715069
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 46274970
(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
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
1-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
CID 167856395
N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide
CID 46279843
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
CID 166365022
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone
CID 20902319
N-(2,6-dimethylphenyl)-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 22588773

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The IUPAC name of (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (CID 27532681) is (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.
What is the SMILES notation for (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The canonical SMILES for (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is C[C@@H](CC(=O)NCc1ccc(Cl)cc1Cl)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The InChIKey is PIYFVECBWWZCQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-12(9-19(25)22-11-13-6-7-14(20)10-15(13)21)8-18-23-16-4-2-3-5-17(16)28(26,27)24-18/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t12-/m1/s1.
What are the key properties of (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide has a molecular weight of 440.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is sourced from PubChem (CID 27532681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).