4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide

C21H19N3O3S2 — CID 92876154

IUPAC4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1
InChIInChI=1S/C21H19N3O3S2/c1-28-17-6-4-5-16(13-17)22-21(25)15-11-9-14(10-12-15)20-23-18-7-2-3-8-19(18)29(26,27)24-20/h2-13,20,23-24H,1H3,(H,22,25)/t20-/m1/s1
InChIKeyUJAHRRDBJKMFNC-HXUWFJFHSA-N
MW425.54 g/mol
LogP4.06
Rot. Bonds4

About 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide

4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 92876154) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide
PubChem CID92876154
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1
InChIInChI=1S/C21H19N3O3S2/c1-28-17-6-4-5-16(13-17)22-21(25)15-11-9-14(10-12-15)20-23-18-7-2-3-8-19(18)29(26,27)24-20/h2-13,20,23-24H,1H3,(H,22,25)/t20-/m1/s1
InChIKeyUJAHRRDBJKMFNC-HXUWFJFHSA-N
XLogP4.06
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide
CID 92876151
N-(3-methylsulfanylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 20964978
(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92715091
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-(2-chloro-4-methylphenyl)-4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzamide
CID 46369447
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 8761867
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
N-(3-methylsulfanylphenyl)-4-pyrrol-1-ylbenzamide
CID 24536258
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233
4-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)benzamide
CID 1253766

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide (CID 92876154) is 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1.
What is the InChIKey of 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is UJAHRRDBJKMFNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-28-17-6-4-5-16(13-17)22-21(25)15-11-9-14(10-12-15)20-23-18-7-2-3-8-19(18)29(26,27)24-20/h2-13,20,23-24H,1H3,(H,22,25)/t20-/m1/s1.
What are the key properties of 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide?
4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 425.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 92876154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).