6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide

C23H24N6O5S3 — CID 68766719

IUPAC6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(OCc3cn(C4CCN(S(=O)(=O)C=Cc5ccccc5)CC4)nn3)cc2s1
InChIInChI=1S/C23H24N6O5S3/c24-37(32,33)23-25-21-7-6-20(14-22(21)35-23)34-16-18-15-29(27-26-18)19-8-11-28(12-9-19)36(30,31)13-10-17-4-2-1-3-5-17/h1-7,10,13-15,19H,8-9,11-12,16H2,(H2,24,32,33)
InChIKeyAQWLGLHKAFWTIN-UHFFFAOYSA-N
MW560.68 g/mol
LogP2.75
Rot. Bonds8

About 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide

6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide (PubChem CID 68766719) has the molecular formula C23H24N6O5S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound Name6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
PubChem CID68766719
Molecular FormulaC23H24N6O5S3
Molecular Weight560.68 g/mol
Exact Mass560.10
IUPAC Name6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(OCc3cn(C4CCN(S(=O)(=O)C=Cc5ccccc5)CC4)nn3)cc2s1
InChIInChI=1S/C23H24N6O5S3/c24-37(32,33)23-25-21-7-6-20(14-22(21)35-23)34-16-18-15-29(27-26-18)19-8-11-28(12-9-19)36(30,31)13-10-17-4-2-1-3-5-17/h1-7,10,13-15,19H,8-9,11-12,16H2,(H2,24,32,33)
InChIKeyAQWLGLHKAFWTIN-UHFFFAOYSA-N
XLogP2.75
TPSA150.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide (CID 68766719) is 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc(OCc3cn(C4CCN(S(=O)(=O)C=Cc5ccccc5)CC4)nn3)cc2s1.
What is the InChIKey of 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?
The InChIKey is AQWLGLHKAFWTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S3/c24-37(32,33)23-25-21-7-6-20(14-22(21)35-23)34-16-18-15-29(27-26-18)19-8-11-28(12-9-19)36(30,31)13-10-17-4-2-1-3-5-17/h1-7,10,13-15,19H,8-9,11-12,16H2,(H2,24,32,33).
What are the key properties of 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?
6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide has a molecular weight of 560.68 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 68766719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).