(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide

C19H17ClFN3O4S2 — CID 95084993

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2S[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C19H17ClFN3O4S2/c20-13-9-11(3-5-14(13)21)23-30(27,28)12-4-6-16-15(10-12)22-18(25)17(29-16)19(26)24-7-1-2-8-24/h3-6,9-10,17,23H,1-2,7-8H2,(H,22,25)/t17-/m1/s1
InChIKeyTWMDRYGCFUOLQY-QGZVFWFLSA-N
MW469.95 g/mol
LogP3.32
Rot. Bonds4

About (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide

(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95084993) has the molecular formula C19H17ClFN3O4S2 and a molecular weight of 469.95 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95084993
Molecular FormulaC19H17ClFN3O4S2
Molecular Weight469.95 g/mol
Exact Mass469.03
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2S[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C19H17ClFN3O4S2/c20-13-9-11(3-5-14(13)21)23-30(27,28)12-4-6-16-15(10-12)22-18(25)17(29-16)19(26)24-7-1-2-8-24/h3-6,9-10,17,23H,1-2,7-8H2,(H,22,25)/t17-/m1/s1
InChIKeyTWMDRYGCFUOLQY-QGZVFWFLSA-N
XLogP3.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.32
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)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
(2R)-N-(3,4-difluorophenyl)-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085149
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099
(3R)-N-(3-chloro-4-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897793
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
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
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 95084993) is (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is O=C1Nc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2S[C@H]1C(=O)N1CCCC1.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is TWMDRYGCFUOLQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S2/c20-13-9-11(3-5-14(13)21)23-30(27,28)12-4-6-16-15(10-12)22-18(25)17(29-16)19(26)24-7-1-2-8-24/h3-6,9-10,17,23H,1-2,7-8H2,(H,22,25)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 469.95 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95084993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).