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

C23H27N3O4S2 — CID 95085175

IUPAC(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCCCCC1)S2
InChIInChI=1S/C23H27N3O4S2/c1-25(16-17-9-5-4-6-10-17)32(29,30)18-11-12-20-19(15-18)24-22(27)21(31-20)23(28)26-13-7-2-3-8-14-26/h4-6,9-12,15,21H,2-3,7-8,13-14,16H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyFYYTYKBPWTUOGN-OAQYLSRUSA-N
MW473.62 g/mol
LogP3.32
Rot. Bonds5

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

(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085175) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085175
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCCCCC1)S2
InChIInChI=1S/C23H27N3O4S2/c1-25(16-17-9-5-4-6-10-17)32(29,30)18-11-12-20-19(15-18)24-22(27)21(31-20)23(28)26-13-7-2-3-8-14-26/h4-6,9-12,15,21H,2-3,7-8,13-14,16H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyFYYTYKBPWTUOGN-OAQYLSRUSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085029
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 53106058
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084946
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085175) is (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCCCCC1)S2.
What is the InChIKey of (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is FYYTYKBPWTUOGN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-25(16-17-9-5-4-6-10-17)32(29,30)18-11-12-20-19(15-18)24-22(27)21(31-20)23(28)26-13-7-2-3-8-14-26/h4-6,9-12,15,21H,2-3,7-8,13-14,16H2,1H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 473.62 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).