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

C22H21N3O3S — CID 92876151

IUPAC4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide
SMILESCCc1cccc(NC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1
InChIInChI=1S/C22H21N3O3S/c1-2-15-6-5-7-18(14-15)23-22(26)17-12-10-16(11-13-17)21-24-19-8-3-4-9-20(19)29(27,28)25-21/h3-14,21,24-25H,2H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyKFPIDQWNJMCCDO-NRFANRHFSA-N
MW407.50 g/mol
LogP3.90
Rot. Bonds4

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

4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide (PubChem CID 92876151) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide
PubChem CID92876151
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide
SMILESCCc1cccc(NC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1
InChIInChI=1S/C22H21N3O3S/c1-2-15-6-5-7-18(14-15)23-22(26)17-12-10-16(11-13-17)21-24-19-8-3-4-9-20(19)29(27,28)25-21/h3-14,21,24-25H,2H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyKFPIDQWNJMCCDO-NRFANRHFSA-N
XLogP3.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 27567853
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
(3S)-N-(3-ethylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074060
4-ethyl-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601942
4-[(carbamoylamino)methyl]-N-(3-ethylphenyl)benzamide
CID 29352763
N-(3-benzamidophenyl)-4-ethylbenzamide
CID 17102471
N-(3-ethylphenyl)-4-methylsulfonylbenzamide
CID 26880057
N-[3-(aminomethyl)phenyl]-4-ethylbenzamide
CID 18072148
3-(cyclopropanecarbonylamino)-N-(3-ethylphenyl)benzamide
CID 32736931
N-(3-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 43532955
4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide
CID 70420716

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide?
The IUPAC name of 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide (CID 92876151) is 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide.
What is the SMILES notation for 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide?
The canonical SMILES for 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide is CCc1cccc(NC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1.
What is the InChIKey of 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide?
The InChIKey is KFPIDQWNJMCCDO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-2-15-6-5-7-18(14-15)23-22(26)17-12-10-16(11-13-17)21-24-19-8-3-4-9-20(19)29(27,28)25-21/h3-14,21,24-25H,2H2,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide?
4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide is sourced from PubChem (CID 92876151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).