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

C21H24N2O4S2 — CID 20902894

IUPACN-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)N(CC)c3ccccc3)cc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-3-18-21(25)22-17-14-16(10-11-19(17)28-18)29(26,27)13-12-20(24)23(4-2)15-8-6-5-7-9-15/h5-11,14,18H,3-4,12-13H2,1-2H3,(H,22,25)
InChIKeyWPYVESLIKHPRIR-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.73
Rot. Bonds7

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

N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide (PubChem CID 20902894) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
PubChem CID20902894
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)N(CC)c3ccccc3)cc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-3-18-21(25)22-17-14-16(10-11-19(17)28-18)29(26,27)13-12-20(24)23(4-2)15-8-6-5-7-9-15/h5-11,14,18H,3-4,12-13H2,1-2H3,(H,22,25)
InChIKeyWPYVESLIKHPRIR-UHFFFAOYSA-N
XLogP3.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902929
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902901
2-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20902969
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
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
CID 126459383
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
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902885
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide?
The IUPAC name of N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide (CID 20902894) is N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide.
What is the SMILES notation for N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide?
The canonical SMILES for N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)N(CC)c3ccccc3)cc2NC1=O.
What is the InChIKey of N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide?
The InChIKey is WPYVESLIKHPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-18-21(25)22-17-14-16(10-11-19(17)28-18)29(26,27)13-12-20(24)23(4-2)15-8-6-5-7-9-15/h5-11,14,18H,3-4,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide?
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide has a molecular weight of 432.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide is sourced from PubChem (CID 20902894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).