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

C16H17N3O5S — CID 92711878

IUPAC(3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)cc1OC
InChIInChI=1S/C16H17N3O5S/c1-23-12-8-7-10(9-13(12)24-2)17-16(20)15-18-11-5-3-4-6-14(11)25(21,22)19-15/h3-9,15,18-19H,1-2H3,(H,17,20)/t15-/m0/s1
InChIKeyJXEHFDNPPUGCHJ-HNNXBMFYSA-N
MW363.40 g/mol
LogP1.37
Rot. Bonds4

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

(3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 92711878) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID92711878
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)cc1OC
InChIInChI=1S/C16H17N3O5S/c1-23-12-8-7-10(9-13(12)24-2)17-16(20)15-18-11-5-3-4-6-14(11)25(21,22)19-15/h3-9,15,18-19H,1-2H3,(H,17,20)/t15-/m0/s1
InChIKeyJXEHFDNPPUGCHJ-HNNXBMFYSA-N
XLogP1.37
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 92711878) is (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is COc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)cc1OC.
What is the InChIKey of (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is JXEHFDNPPUGCHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-23-12-8-7-10(9-13(12)24-2)17-16(20)15-18-11-5-3-4-6-14(11)25(21,22)19-15/h3-9,15,18-19H,1-2H3,(H,17,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 92711878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).