(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C16H17N3O3S — CID 42584679

IUPAC(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)c(C)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-8-12(11(2)9-10)18-16(20)15-17-13-5-3-4-6-14(13)23(21,22)19-15/h3-9,15,17,19H,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyHIIIVYSNDITJOU-HNNXBMFYSA-N
MW331.40 g/mol
LogP1.97
Rot. Bonds2

About (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 42584679) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID42584679
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)c(C)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-8-12(11(2)9-10)18-16(20)15-17-13-5-3-4-6-14(13)23(21,22)19-15/h3-9,15,17,19H,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyHIIIVYSNDITJOU-HNNXBMFYSA-N
XLogP1.97
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2-methoxyphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074048
N-(3-bromophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-3-carboxamide
CID 16875871
(3R)-6-fluoro-1,1-dioxo-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 93062729
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
N-(2-chloro-4-methylphenyl)-4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzamide
CID 46369447
N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 92715079
(3S)-N-(3-ethylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074060
N-(2,4-dimethylphenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 702403
N-(2,4-dimethylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112522893
N-(2,4-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42930651
N-(2,4-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 4806541
N-(2,4-dimethylphenyl)-2-(2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 17067524

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 42584679) is (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)c(C)c1.
What is the InChIKey of (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is HIIIVYSNDITJOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-7-8-12(11(2)9-10)18-16(20)15-17-13-5-3-4-6-14(13)23(21,22)19-15/h3-9,15,17,19H,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 42584679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).