3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide

C21H24N2O4S2 — CID 126459383

IUPAC3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
SMILESCCC1Sc2cc(S(=O)(=O)CCC(=O)N(C)c3ccc(C)cc3)ccc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-4-18-21(25)22-17-10-9-16(13-19(17)28-18)29(26,27)12-11-20(24)23(3)15-7-5-14(2)6-8-15/h5-10,13,18H,4,11-12H2,1-3H3,(H,22,25)
InChIKeyYUVGZZYVEBULND-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.64
Rot. Bonds6

About 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide (PubChem CID 126459383) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
PubChem CID126459383
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
SMILESCCC1Sc2cc(S(=O)(=O)CCC(=O)N(C)c3ccc(C)cc3)ccc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-4-18-21(25)22-17-10-9-16(13-19(17)28-18)29(26,27)12-11-20(24)23(3)15-7-5-14(2)6-8-15/h5-10,13,18H,4,11-12H2,1-3H3,(H,22,25)
InChIKeyYUVGZZYVEBULND-UHFFFAOYSA-N
XLogP3.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide
CID 22551817
N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155900423
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
CID 20902894
N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459731
N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459538
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 155900658
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902929
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902885
2-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20902969
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide (CID 126459383) is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide is CCC1Sc2cc(S(=O)(=O)CCC(=O)N(C)c3ccc(C)cc3)ccc2NC1=O.
What is the InChIKey of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide?
The InChIKey is YUVGZZYVEBULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-4-18-21(25)22-17-10-9-16(13-19(17)28-18)29(26,27)12-11-20(24)23(3)15-7-5-14(2)6-8-15/h5-10,13,18H,4,11-12H2,1-3H3,(H,22,25).
What are the key properties of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide?
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide has a molecular weight of 432.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 126459383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).