3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide

C21H24N2O4S2 — CID 20911877

IUPAC3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIInChI=1S/C21H24N2O4S2/c1-13-4-6-16(7-5-13)12-22-20(24)10-14(2)29(26,27)17-8-9-19-18(11-17)23-21(25)15(3)28-19/h4-9,11,14-15H,10,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyKQADCONZQYBCMR-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.30
Rot. Bonds6

About 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide

3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 20911877) 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-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID20911877
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIInChI=1S/C21H24N2O4S2/c1-13-4-6-16(7-5-13)12-22-20(24)10-14(2)29(26,27)17-8-9-19-18(11-17)23-21(25)15(3)28-19/h4-9,11,14-15H,10,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyKQADCONZQYBCMR-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide (CID 20911877) is 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1.
What is the InChIKey of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is KQADCONZQYBCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-13-4-6-16(7-5-13)12-22-20(24)10-14(2)29(26,27)17-8-9-19-18(11-17)23-21(25)15(3)28-19/h4-9,11,14-15H,10,12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide?
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 432.57 g/mol, XLogP of 3.30, 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-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 20911877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).