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

C21H24N2O4S2 — CID 126459644

IUPAC3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC1Sc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)C)cc3)ccc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-13(2)15-4-6-16(7-5-15)22-20(24)10-11-29(26,27)17-8-9-18-19(12-17)28-14(3)21(25)23-18/h4-9,12-14H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOJICCEQEFZVEAK-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.05
Rot. Bonds6

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

3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 126459644) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID126459644
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC1Sc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)C)cc3)ccc2NC1=O
InChIInChI=1S/C21H24N2O4S2/c1-13(2)15-4-6-16(7-5-15)22-20(24)10-11-29(26,27)17-8-9-18-19(12-17)28-14(3)21(25)23-18/h4-9,12-14H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOJICCEQEFZVEAK-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155899626
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459270
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
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-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551805
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-(4-acetamidophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122307

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide (CID 126459644) is 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide is CC1Sc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)C)cc3)ccc2NC1=O.
What is the InChIKey of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is OJICCEQEFZVEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-13(2)15-4-6-16(7-5-15)22-20(24)10-11-29(26,27)17-8-9-18-19(12-17)28-14(3)21(25)23-18/h4-9,12-14H,10-11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide?
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 432.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 126459644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).