4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide

C19H21ClN2O3S2 — CID 126459722

IUPAC4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
SMILESCC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C19H21ClN2O3S2/c1-13-12-22(14(2)23)18-8-7-17(11-19(18)26-13)27(24,25)21-10-9-15-3-5-16(20)6-4-15/h3-8,11,13,21H,9-10,12H2,1-2H3
InChIKeyFGIRQVAFEDBOGK-UHFFFAOYSA-N
MW424.98 g/mol
LogP3.71
Rot. Bonds5

About 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide

4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide (PubChem CID 126459722) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
PubChem CID126459722
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
SMILESCC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C19H21ClN2O3S2/c1-13-12-22(14(2)23)18-8-7-17(11-19(18)26-13)27(24,25)21-10-9-15-3-5-16(20)6-4-15/h3-8,11,13,21H,9-10,12H2,1-2H3
InChIKeyFGIRQVAFEDBOGK-UHFFFAOYSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126458754
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549929
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516487
(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864536
1-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydroindole-5-sulfonamide
CID 15991770
N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899617
5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
N-[2-(4-chlorophenyl)ethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 113098245

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
The IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide (CID 126459722) is 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide is CC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
The InChIKey is FGIRQVAFEDBOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-13-12-22(14(2)23)18-8-7-17(11-19(18)26-13)27(24,25)21-10-9-15-3-5-16(20)6-4-15/h3-8,11,13,21H,9-10,12H2,1-2H3.
What are the key properties of 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide has a molecular weight of 424.98 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide is sourced from PubChem (CID 126459722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).