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

C20H20ClN3O4S2 — CID 53010201

IUPACN-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C(=O)N1CCCC1)S2
InChIInChI=1S/C20H20ClN3O4S2/c1-12-10-13(21)4-6-15(12)23-30(27,28)14-5-7-17-16(11-14)22-19(25)18(29-17)20(26)24-8-2-3-9-24/h4-7,10-11,18,23H,2-3,8-9H2,1H3,(H,22,25)
InChIKeyRNWVCISGENCUBB-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.48
Rot. Bonds4

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

N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 53010201) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID53010201
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC NameN-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C(=O)N1CCCC1)S2
InChIInChI=1S/C20H20ClN3O4S2/c1-12-10-13(21)4-6-15(12)23-30(27,28)14-5-7-17-16(11-14)22-19(25)18(29-17)20(26)24-8-2-3-9-24/h4-7,10-11,18,23H,2-3,8-9H2,1H3,(H,22,25)
InChIKeyRNWVCISGENCUBB-UHFFFAOYSA-N
XLogP3.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.48
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

(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993
(2S)-N-(4-fluoro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085110
N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 50835265
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
(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
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 53010201) is N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C(=O)N1CCCC1)S2.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is RNWVCISGENCUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-12-10-13(21)4-6-15(12)23-30(27,28)14-5-7-17-16(11-14)22-19(25)18(29-17)20(26)24-8-2-3-9-24/h4-7,10-11,18,23H,2-3,8-9H2,1H3,(H,22,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide?
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 465.98 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 53010201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).