(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide

C19H19N3O4S2 — CID 95085016

IUPAC(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3ccccc3)ccc2S[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C19H19N3O4S2/c23-18-17(19(24)22-10-4-5-11-22)27-16-9-8-14(12-15(16)20-18)28(25,26)21-13-6-2-1-3-7-13/h1-3,6-9,12,17,21H,4-5,10-11H2,(H,20,23)/t17-/m0/s1
InChIKeyXWXMFPKPLLRRKI-KRWDZBQOSA-N
MW417.51 g/mol
LogP2.52
Rot. Bonds4

About (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide

(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085016) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085016
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3ccccc3)ccc2S[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C19H19N3O4S2/c23-18-17(19(24)22-10-4-5-11-22)27-16-9-8-14(12-15(16)20-18)28(25,26)21-13-6-2-1-3-7-13/h1-3,6-9,12,17,21H,4-5,10-11H2,(H,20,23)/t17-/m0/s1
InChIKeyXWXMFPKPLLRRKI-KRWDZBQOSA-N
XLogP2.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084946
(2R)-N-(3,4-difluorophenyl)-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085149
(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085087

Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 95085016) is (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is O=C1Nc2cc(S(=O)(=O)Nc3ccccc3)ccc2S[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is XWXMFPKPLLRRKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c23-18-17(19(24)22-10-4-5-11-22)27-16-9-8-14(12-15(16)20-18)28(25,26)21-13-6-2-1-3-7-13/h1-3,6-9,12,17,21H,4-5,10-11H2,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 417.51 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).