3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C21H23FN8O2S2 — CID 118266023

IUPAC3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C21H23FN8O2S2/c22-9-12-30-10-7-13(8-11-30)24-21-25-19-15(4-1-5-16(19)33-21)14-3-2-6-17(34(23,31)32)18(14)20-26-28-29-27-20/h1-6,13H,7-12H2,(H,24,25)(H2,23,31,32)(H,26,27,28,29)
InChIKeyAZMODNNJIQYJBI-UHFFFAOYSA-N
MW502.60 g/mol
LogP2.64
Rot. Bonds7

About 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266023) has the molecular formula C21H23FN8O2S2 and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266023
Molecular FormulaC21H23FN8O2S2
Molecular Weight502.60 g/mol
Exact Mass502.14
IUPAC Name3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C21H23FN8O2S2/c22-9-12-30-10-7-13(8-11-30)24-21-25-19-15(4-1-5-16(19)33-21)14-3-2-6-17(34(23,31)32)18(14)20-26-28-29-27-20/h1-6,13H,7-12H2,(H,24,25)(H2,23,31,32)(H,26,27,28,29)
InChIKeyAZMODNNJIQYJBI-UHFFFAOYSA-N
XLogP2.64
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266023) is 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1.
What is the InChIKey of 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is AZMODNNJIQYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O2S2/c22-9-12-30-10-7-13(8-11-30)24-21-25-19-15(4-1-5-16(19)33-21)14-3-2-6-17(34(23,31)32)18(14)20-26-28-29-27-20/h1-6,13H,7-12H2,(H,24,25)(H2,23,31,32)(H,26,27,28,29).
What are the key properties of 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 502.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).