(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C23H27N3O4S2 — CID 95085029

IUPAC(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCC1CCN(C(=O)[C@H]2Sc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3NC2=O)CC1
InChIInChI=1S/C23H27N3O4S2/c1-16-10-12-26(13-11-16)23(28)21-22(27)24-19-14-18(8-9-20(19)31-21)32(29,30)25(2)15-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyCXJSOTLXKFDXGV-NRFANRHFSA-N
MW473.62 g/mol
LogP3.18
Rot. Bonds5

About (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085029) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085029
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCC1CCN(C(=O)[C@H]2Sc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3NC2=O)CC1
InChIInChI=1S/C23H27N3O4S2/c1-16-10-12-26(13-11-16)23(28)21-22(27)24-19-14-18(8-9-20(19)31-21)32(29,30)25(2)15-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyCXJSOTLXKFDXGV-NRFANRHFSA-N
XLogP3.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide with MolForge

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Related Compounds

(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085175
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099
(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085087
(2S)-N-(4-fluoro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085110
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
N-benzyl-4-chloro-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24540046
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085029) is (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is CC1CCN(C(=O)[C@H]2Sc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3NC2=O)CC1.
What is the InChIKey of (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is CXJSOTLXKFDXGV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-16-10-12-26(13-11-16)23(28)21-22(27)24-19-14-18(8-9-20(19)31-21)32(29,30)25(2)15-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 473.62 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).