N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide

C19H16N2O4S2 — CID 618695

IUPACN-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)-c2ccccc2S(=O)(=O)N3)cc1
InChIInChI=1S/C19H16N2O4S2/c1-13-6-9-15(10-7-13)26(22,23)20-14-8-11-18-17(12-14)16-4-2-3-5-19(16)27(24,25)21-18/h2-12,20-21H,1H3
InChIKeyKIAIWGCNEMTYEN-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.58
Rot. Bonds3

About N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide

N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide (PubChem CID 618695) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide
PubChem CID618695
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC NameN-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)-c2ccccc2S(=O)(=O)N3)cc1
InChIInChI=1S/C19H16N2O4S2/c1-13-6-9-15(10-7-13)26(22,23)20-14-8-11-18-17(12-14)16-4-2-3-5-19(16)27(24,25)21-18/h2-12,20-21H,1H3
InChIKeyKIAIWGCNEMTYEN-UHFFFAOYSA-N
XLogP3.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-(2-methyl-1,1-dioxo-3-pyrrolidin-1-yl-1λ6,2-benzothiazin-4-yl)benzenesulfonamide
CID 14639319
N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide
CID 169373402
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide
CID 71579439
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
N-(2,3-dihydro-1H-isoindol-5-yl)-4-methylbenzenesulfonamide
CID 169371529
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea
CID 11755084
N-[4-(cyclopentylamino)phenyl]-4-methylbenzenesulfonamide
CID 70598205

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide (CID 618695) is N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)-c2ccccc2S(=O)(=O)N3)cc1.
What is the InChIKey of N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide?
The InChIKey is KIAIWGCNEMTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-13-6-9-15(10-7-13)26(22,23)20-14-8-11-18-17(12-14)16-4-2-3-5-19(16)27(24,25)21-18/h2-12,20-21H,1H3.
What are the key properties of N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide?
N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide has a molecular weight of 400.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 618695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).