N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide

C21H18N2O6S3 — CID 57147961

IUPACN-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2cc(C)ccc2S(=O)(=O)NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N2O6S3/c1-14-7-10-16(11-8-14)30(24,25)20-13-15(2)9-12-19(20)32(28,29)23-21-17-5-3-4-6-18(17)31(26,27)22-21/h3-13H,1-2H3,(H,22,23)
InChIKeyJYBAEKZLODVADK-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.56
Rot. Bonds4

About N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 57147961) has the molecular formula C21H18N2O6S3 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID57147961
Molecular FormulaC21H18N2O6S3
Molecular Weight490.58 g/mol
Exact Mass490.03
IUPAC NameN-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2cc(C)ccc2S(=O)(=O)NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N2O6S3/c1-14-7-10-16(11-8-14)30(24,25)20-13-15(2)9-12-19(20)32(28,29)23-21-17-5-3-4-6-18(17)31(26,27)22-21/h3-13H,1-2H3,(H,22,23)
InChIKeyJYBAEKZLODVADK-UHFFFAOYSA-N
XLogP2.56
TPSA126.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzenesulfonamide
CID 21230099
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide
CID 3619845
N-(3,4-dichlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzenesulfonamide
CID 17308266
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methoxybenzenesulfonohydrazide
CID 4086536
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 1194615
N-(5,5-dioxo-6H-benzo[c][1,2]benzothiazin-9-yl)-4-methylbenzenesulfonamide
CID 618695
2-[5-methyl-2-(4-methylphenyl)sulfonylphenyl]pyridine
CID 135001779
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
4-methyl-N-(2-methyl-1,1-dioxo-3-pyrrolidin-1-yl-1λ6,2-benzothiazin-4-yl)benzenesulfonamide
CID 14639319
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 10382740

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 57147961) is N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2cc(C)ccc2S(=O)(=O)NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is JYBAEKZLODVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S3/c1-14-7-10-16(11-8-14)30(24,25)20-13-15(2)9-12-19(20)32(28,29)23-21-17-5-3-4-6-18(17)31(26,27)22-21/h3-13H,1-2H3,(H,22,23).
What are the key properties of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 490.58 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methyl-2-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 57147961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).