3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide

C19H22N2O5S2 — CID 20902958

IUPAC3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)cc2NC1=O
InChIInChI=1S/C19H22N2O5S2/c1-3-16-19(23)21-15-10-14(6-7-17(15)27-16)28(24,25)9-8-18(22)20-11-13-5-4-12(2)26-13/h4-7,10,16H,3,8-9,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFEPQXVGDNRZDMM-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.89
Rot. Bonds7

About 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide (PubChem CID 20902958) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide
PubChem CID20902958
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)cc2NC1=O
InChIInChI=1S/C19H22N2O5S2/c1-3-16-19(23)21-15-10-14(6-7-17(15)27-16)28(24,25)9-8-18(22)20-11-13-5-4-12(2)26-13/h4-7,10,16H,3,8-9,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFEPQXVGDNRZDMM-UHFFFAOYSA-N
XLogP2.89
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide (CID 20902958) is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The canonical SMILES for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)cc2NC1=O.
What is the InChIKey of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The InChIKey is FEPQXVGDNRZDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-3-16-19(23)21-15-10-14(6-7-17(15)27-16)28(24,25)9-8-18(22)20-11-13-5-4-12(2)26-13/h4-7,10,16H,3,8-9,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(5-methylfuran-2-yl)methyl]propanamide has a molecular weight of 422.53 g/mol, XLogP of 2.89, 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-[(5-methylfuran-2-yl)methyl]propanamide is sourced from PubChem (CID 20902958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).