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

C22H24ClN3O4S2 — CID 53105943

IUPACN-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C(=O)N2CCC(C)CC2)S3)cc1Cl
InChIInChI=1S/C22H24ClN3O4S2/c1-13-7-9-26(10-8-13)22(28)20-21(27)24-18-12-16(5-6-19(18)31-20)32(29,30)25-15-4-3-14(2)17(23)11-15/h3-6,11-13,20,25H,7-10H2,1-2H3,(H,24,27)
InChIKeyKZBLLRPRZKJOPJ-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.12
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 53105943) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID53105943
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C(=O)N2CCC(C)CC2)S3)cc1Cl
InChIInChI=1S/C22H24ClN3O4S2/c1-13-7-9-26(10-8-13)22(28)20-21(27)24-18-12-16(5-6-19(18)31-20)32(29,30)25-15-4-3-14(2)17(23)11-15/h3-6,11-13,20,25H,7-10H2,1-2H3,(H,24,27)
InChIKeyKZBLLRPRZKJOPJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 53105943) is N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C(=O)N2CCC(C)CC2)S3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is KZBLLRPRZKJOPJ-UHFFFAOYSA-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(5-6-19(18)31-20)32(29,30)25-15-4-3-14(2)17(23)11-15/h3-6,11-13,20,25H,7-10H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
N-(3-chloro-4-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 N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 53105943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).