ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate

C22H24N2O6S2 — CID 20902893

IUPACethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(CC)S3)c1
InChIInChI=1S/C22H24N2O6S2/c1-3-18-21(26)24-17-13-16(8-9-19(17)31-18)32(28,29)11-10-20(25)23-15-7-5-6-14(12-15)22(27)30-4-2/h5-9,12-13,18H,3-4,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRIFMXZBIYARVTA-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.49
Rot. Bonds8

About ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate

ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate (PubChem CID 20902893) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
PubChem CID20902893
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Nameethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(CC)S3)c1
InChIInChI=1S/C22H24N2O6S2/c1-3-18-21(26)24-17-13-16(8-9-19(17)31-18)32(28,29)11-10-20(25)23-15-7-5-6-14(12-15)22(27)30-4-2/h5-9,12-13,18H,3-4,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRIFMXZBIYARVTA-UHFFFAOYSA-N
XLogP3.49
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate with MolForge

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Related Compounds

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459538
N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090477
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090536
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
CID 20902894

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate (CID 20902893) is ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(CC)S3)c1.
What is the InChIKey of ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate?
The InChIKey is RIFMXZBIYARVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-3-18-21(26)24-17-13-16(8-9-19(17)31-18)32(28,29)11-10-20(25)23-15-7-5-6-14(12-15)22(27)30-4-2/h5-9,12-13,18H,3-4,10-11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate?
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate has a molecular weight of 476.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate is sourced from PubChem (CID 20902893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).