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

C21H24N2O5S2 — CID 20902902

IUPAC3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)cc2NC1=O
InChIInChI=1S/C21H24N2O5S2/c1-3-18-21(25)23-17-12-16(8-9-19(17)29-18)30(26,27)11-10-20(24)22-13-14-4-6-15(28-2)7-5-14/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXLNNCIWVIDCBFM-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.00
Rot. Bonds8

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

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 20902902) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID20902902
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)cc2NC1=O
InChIInChI=1S/C21H24N2O5S2/c1-3-18-21(25)23-17-12-16(8-9-19(17)29-18)30(26,27)11-10-20(24)22-13-14-4-6-15(28-2)7-5-14/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXLNNCIWVIDCBFM-UHFFFAOYSA-N
XLogP3.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.00
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
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902885
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
N-[(3-methoxyphenyl)methyl]-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122190
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-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92686821
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
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 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 20902902) is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)cc2NC1=O.
What is the InChIKey of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is XLNNCIWVIDCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-3-18-21(25)23-17-12-16(8-9-19(17)29-18)30(26,27)11-10-20(24)22-13-14-4-6-15(28-2)7-5-14/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 448.57 g/mol, XLogP of 3.00, 8 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-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 20902902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).