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

C21H24N2O4S2 — CID 20902930

IUPACN-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(C)cc(C)c3)cc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-4-18-21(25)23-17-12-16(5-6-19(17)28-18)29(26,27)8-7-20(24)22-15-10-13(2)9-14(3)11-15/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyXUQCTTANORIYRD-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.93
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 20902930) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID20902930
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(C)cc(C)c3)cc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-4-18-21(25)23-17-12-16(5-6-19(17)28-18)29(26,27)8-7-20(24)22-15-10-13(2)9-14(3)11-15/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyXUQCTTANORIYRD-UHFFFAOYSA-N
XLogP3.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182
N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090263
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
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 20902930) is N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(C)cc(C)c3)cc2NC1=O.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is XUQCTTANORIYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-4-18-21(25)23-17-12-16(5-6-19(17)28-18)29(26,27)8-7-20(24)22-15-10-13(2)9-14(3)11-15/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 432.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20902930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).