1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole

C16H14N6O5S3 — CID 122436694

IUPAC1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole
SMILESCn1sc(=O)c2cc(S(=O)(=O)Nc3ccccc3N=S(=O)=O)ccc21.c1nc[nH]n1
InChIInChI=1S/C14H11N3O5S3.C2H3N3/c1-17-13-7-6-9(8-10(13)14(18)23-17)25(21,22)16-12-5-3-2-4-11(12)15-24(19)20;1-3-2-5-4-1/h2-8,16H,1H3;1-2H,(H,3,4,5)
InChIKeyGCMSLAXEPRDDAK-UHFFFAOYSA-N
MW466.53 g/mol
LogP1.90
Rot. Bonds4

About 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole

1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole (PubChem CID 122436694) has the molecular formula C16H14N6O5S3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole
PubChem CID122436694
Molecular FormulaC16H14N6O5S3
Molecular Weight466.53 g/mol
Exact Mass466.02
IUPAC Name1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole
SMILESCn1sc(=O)c2cc(S(=O)(=O)Nc3ccccc3N=S(=O)=O)ccc21.c1nc[nH]n1
InChIInChI=1S/C14H11N3O5S3.C2H3N3/c1-17-13-7-6-9(8-10(13)14(18)23-17)25(21,22)16-12-5-3-2-4-11(12)15-24(19)20;1-3-2-5-4-1/h2-8,16H,1H3;1-2H,(H,3,4,5)
InChIKeyGCMSLAXEPRDDAK-UHFFFAOYSA-N
XLogP1.90
TPSA156.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71585642
1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71585535
N-[5-chloro-2-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71586136
N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 123958646
N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71586137
N-[4-[[4-chloro-2-[(1-methyl-3-oxo-2,1-benzothiazol-5-yl)sulfonylamino]phenyl]sulfamoyl]phenyl]acetamide
CID 71586338
3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide
CID 71585334
N-(2-chlorophenyl)-3,3-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 110384518
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
1-N,3-N-bis(2-fluoro-3-nitrosophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157297
1-methyl-N-(2-methylphenyl)-2-oxoquinoline-6-sulfonamide
CID 70985171
N-(2-methylsulfonylphenyl)-3-oxo-1,2-dihydroindazole-5-sulfonamide
CID 22567207

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole?
The IUPAC name of 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole (CID 122436694) is 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole is Cn1sc(=O)c2cc(S(=O)(=O)Nc3ccccc3N=S(=O)=O)ccc21.c1nc[nH]n1.
What is the InChIKey of 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole?
The InChIKey is GCMSLAXEPRDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S3.C2H3N3/c1-17-13-7-6-9(8-10(13)14(18)23-17)25(21,22)16-12-5-3-2-4-11(12)15-24(19)20;1-3-2-5-4-1/h2-8,16H,1H3;1-2H,(H,3,4,5).
What are the key properties of 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole?
1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole has a molecular weight of 466.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole is sourced from PubChem (CID 122436694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).