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

C20H22N2O4S2 — CID 126459775

IUPAC3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide
SMILESCc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C20H22N2O4S2/c1-12-6-4-5-7-16(12)21-19(23)10-13(2)28(25,26)15-8-9-17-18(11-15)27-14(3)20(24)22-17/h4-9,11,13-14H,10H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyKJPWODDYNWUKIG-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.62
Rot. Bonds5

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

3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide (PubChem CID 126459775) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide
PubChem CID126459775
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide
SMILESCc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C20H22N2O4S2/c1-12-6-4-5-7-16(12)21-19(23)10-13(2)28(25,26)15-8-9-17-18(11-15)27-14(3)20(24)22-17/h4-9,11,13-14H,10H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyKJPWODDYNWUKIG-UHFFFAOYSA-N
XLogP3.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
CID 126459575
2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911879
1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20927391
2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911887
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459644
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089999
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-(2-cyanophenyl)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771646
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459270
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155899626

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide (CID 126459775) is 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide is Cc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)SC(C)C(=O)N2.
What is the InChIKey of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide?
The InChIKey is KJPWODDYNWUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-12-6-4-5-7-16(12)21-19(23)10-13(2)28(25,26)15-8-9-17-18(11-15)27-14(3)20(24)22-17/h4-9,11,13-14H,10H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide?
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide has a molecular weight of 418.54 g/mol, XLogP of 3.62, 5 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-(2-methylphenyl)butanamide is sourced from PubChem (CID 126459775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).