2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one

C19H26N2O4S2 — CID 20911879

IUPAC2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1CCN(C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIInChI=1S/C19H26N2O4S2/c1-12-6-8-21(9-7-12)18(22)10-13(2)27(24,25)15-4-5-17-16(11-15)20-19(23)14(3)26-17/h4-5,11-14H,6-10H2,1-3H3,(H,20,23)
InChIKeyBJLDKSBIGKEQMH-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.93
Rot. Bonds4

About 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one

2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 20911879) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID20911879
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Name2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1CCN(C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIInChI=1S/C19H26N2O4S2/c1-12-6-8-21(9-7-12)18(22)10-13(2)27(24,25)15-4-5-17-16(11-15)20-19(23)14(3)26-17/h4-5,11-14H,6-10H2,1-3H3,(H,20,23)
InChIKeyBJLDKSBIGKEQMH-UHFFFAOYSA-N
XLogP2.93
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53122035
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
2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771593
2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20923241
2-methyl-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771620
4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
CID 110771595
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide
CID 126459775
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
7-[(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 95089989
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one (CID 20911879) is 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one is CC1CCN(C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1.
What is the InChIKey of 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is BJLDKSBIGKEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-12-6-8-21(9-7-12)18(22)10-13(2)27(24,25)15-4-5-17-16(11-15)20-19(23)14(3)26-17/h4-5,11-14H,6-10H2,1-3H3,(H,20,23).
What are the key properties of 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 410.56 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20911879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).