6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one

C21H24N2O3S2 — CID 22550164

IUPAC6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C21H24N2O3S2/c1-15-21(24)22-19-14-18(7-8-20(19)27-15)28(25,26)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14-15,17H,9-13H2,1H3,(H,22,24)
InChIKeyIMFCEZKOPAMJKI-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.76
Rot. Bonds4

About 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one

6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 22550164) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID22550164
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C21H24N2O3S2/c1-15-21(24)22-19-14-18(7-8-20(19)27-15)28(25,26)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14-15,17H,9-13H2,1H3,(H,22,24)
InChIKeyIMFCEZKOPAMJKI-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
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
1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20927391
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 92505398
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
N-(3-fluorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 20927381
N-benzyl-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550188
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 92723371
(2R)-2-methyl-6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 26865911
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 92692642
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one (CID 22550164) is 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is IMFCEZKOPAMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-15-21(24)22-19-14-18(7-8-20(19)27-15)28(25,26)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14-15,17H,9-13H2,1H3,(H,22,24).
What are the key properties of 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one?
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 416.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 22550164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).