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

C22H24ClN3O4S2 — CID 95085041

IUPAC(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C22H24ClN3O4S2/c1-13-7-9-26(10-8-13)22(28)20-21(27)24-18-12-16(4-6-19(18)31-20)32(29,30)25-17-5-3-15(23)11-14(17)2/h3-6,11-13,20,25H,7-10H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyOOLSPRHXRHPSBC-HXUWFJFHSA-N
MW494.04 g/mol
LogP4.12
Rot. Bonds4

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

(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085041) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085041
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC Name(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C22H24ClN3O4S2/c1-13-7-9-26(10-8-13)22(28)20-21(27)24-18-12-16(4-6-19(18)31-20)32(29,30)25-17-5-3-15(23)11-14(17)2/h3-6,11-13,20,25H,7-10H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyOOLSPRHXRHPSBC-HXUWFJFHSA-N
XLogP4.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.12
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

N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
(2S)-N-(4-fluoro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085110
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085087
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085041) is (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCC(C)CC1)S2.
What is the InChIKey of (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is OOLSPRHXRHPSBC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-13-7-9-26(10-8-13)22(28)20-21(27)24-18-12-16(4-6-19(18)31-20)32(29,30)25-17-5-3-15(23)11-14(17)2/h3-6,11-13,20,25H,7-10H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 494.04 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).