3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide

C20H22N2O5S2 — CID 20902876

IUPAC3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(OC)c3)cc2NC1=O
InChIInChI=1S/C20H22N2O5S2/c1-3-17-20(24)22-16-12-15(7-8-18(16)28-17)29(25,26)10-9-19(23)21-13-5-4-6-14(11-13)27-2/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBDOBBEJDLUQYMM-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.32
Rot. Bonds7

About 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 20902876) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
PubChem CID20902876
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(OC)c3)cc2NC1=O
InChIInChI=1S/C20H22N2O5S2/c1-3-17-20(24)22-16-12-15(7-8-18(16)28-17)29(25,26)10-9-19(23)21-13-5-4-6-14(11-13)27-2/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBDOBBEJDLUQYMM-UHFFFAOYSA-N
XLogP3.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
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
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090372
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
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-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92686821
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide (CID 20902876) is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(OC)c3)cc2NC1=O.
What is the InChIKey of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is BDOBBEJDLUQYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-3-17-20(24)22-16-12-15(7-8-18(16)28-17)29(25,26)10-9-19(23)21-13-5-4-6-14(11-13)27-2/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide?
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 434.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 20902876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).