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

C18H19N3O5S2 — CID 95084946

IUPAC(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NCc3ccco3)ccc2S[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C18H19N3O5S2/c22-17-16(18(23)21-7-1-2-8-21)27-15-6-5-13(10-14(15)20-17)28(24,25)19-11-12-4-3-9-26-12/h3-6,9-10,16,19H,1-2,7-8,11H2,(H,20,22)/t16-/m0/s1
InChIKeyWNYPBGWQBBFHJJ-INIZCTEOSA-N
MW421.50 g/mol
LogP1.79
Rot. Bonds5

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

(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95084946) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95084946
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NCc3ccco3)ccc2S[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C18H19N3O5S2/c22-17-16(18(23)21-7-1-2-8-21)27-15-6-5-13(10-14(15)20-17)28(24,25)19-11-12-4-3-9-26-12/h3-6,9-10,16,19H,1-2,7-8,11H2,(H,20,22)/t16-/m0/s1
InChIKeyWNYPBGWQBBFHJJ-INIZCTEOSA-N
XLogP1.79
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085134
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344
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
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993
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
2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 53106058
(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085175

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 95084946) is (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is O=C1Nc2cc(S(=O)(=O)NCc3ccco3)ccc2S[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is WNYPBGWQBBFHJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c22-17-16(18(23)21-7-1-2-8-21)27-15-6-5-13(10-14(15)20-17)28(24,25)19-11-12-4-3-9-26-12/h3-6,9-10,16,19H,1-2,7-8,11H2,(H,20,22)/t16-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 421.50 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95084946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).