ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate

C19H20N2O5S2 — CID 46283531

IUPACethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1
InChIInChI=1S/C19H20N2O5S2/c1-3-26-19(23)14-4-6-15(7-5-14)20-28(24,25)16-8-9-18-17(12-16)21(13(2)22)10-11-27-18/h4-9,12,20H,3,10-11H2,1-2H3
InChIKeyKMPHOGGTPBFSOL-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate

ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate (PubChem CID 46283531) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
PubChem CID46283531
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Nameethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1
InChIInChI=1S/C19H20N2O5S2/c1-3-26-19(23)14-4-6-15(7-5-14)20-28(24,25)16-8-9-18-17(12-16)21(13(2)22)10-11-27-18/h4-9,12,20H,3,10-11H2,1-2H3
InChIKeyKMPHOGGTPBFSOL-UHFFFAOYSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083633
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 40653874
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate (CID 46283531) is ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1.
What is the InChIKey of ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate?
The InChIKey is KMPHOGGTPBFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-3-26-19(23)14-4-6-15(7-5-14)20-28(24,25)16-8-9-18-17(12-16)21(13(2)22)10-11-27-18/h4-9,12,20H,3,10-11H2,1-2H3.
What are the key properties of ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate?
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate has a molecular weight of 420.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 46283531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).