N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide

C24H22N4O2S2 — CID 2100799

IUPACN,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3-c3ccccc3SC4)cc2)cc1
InChIInChI=1S/C24H22N4O2S2/c1-17-7-13-20(14-8-17)32(29,30)27(2)15-18-9-11-19(12-10-18)24-26-25-23-16-31-22-6-4-3-5-21(22)28(23)24/h3-14H,15-16H2,1-2H3
InChIKeyDVFWAEXHNAUVTK-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.67
Rot. Bonds5

About N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide

N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 2100799) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID2100799
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC NameN,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3-c3ccccc3SC4)cc2)cc1
InChIInChI=1S/C24H22N4O2S2/c1-17-7-13-20(14-8-17)32(29,30)27(2)15-18-9-11-19(12-10-18)24-26-25-23-16-31-22-6-4-3-5-21(22)28(23)24/h3-14H,15-16H2,1-2H3
InChIKeyDVFWAEXHNAUVTK-UHFFFAOYSA-N
XLogP4.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-phenyl-
CID 2816686
(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
CID 2324715
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2999985
4-methyl-N-(2-(6-((4-methylbenzyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzenesulfonamide
CID 16019495
Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 3-(4-methyl-1-piperazinyl)-, dimethanesulfonate
CID 3070977
(2Z)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
CID 2324714
2-[1-(4-Methylphenyl)sulfonylpiperidin-4-yl]-10-phenyl-[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazine 5,5-dioxide
CID 44441256
10-Methyl-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazine 5,5-dioxide
CID 44441297
N-[4-(5,5-dioxo-10-phenyl-[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazin-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 44441301
4-[[4-Phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2382052
10-Methyl-3-phenethyl-[1,2,4]triazolo[4,3-b][1,2,4]benzothiadiazine 5,5-dioxide
CID 341530
7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536696

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide (CID 2100799) is N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3-c3ccccc3SC4)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is DVFWAEXHNAUVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-17-7-13-20(14-8-17)32(29,30)27(2)15-18-9-11-19(12-10-18)24-26-25-23-16-31-22-6-4-3-5-21(22)28(23)24/h3-14H,15-16H2,1-2H3.
What are the key properties of N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide?
N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 462.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2100799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).