N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide

C21H21FN4O3S2 — CID 71151470

IUPACN-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc2scnc12
InChIInChI=1S/C21H21FN4O3S2/c22-14-6-7-16-17(24-29-18(16)11-14)3-2-9-26-10-8-15(12-26)25-31(27,28)20-5-1-4-19-21(20)23-13-30-19/h1,4-7,11,13,15,25H,2-3,8-10,12H2
InChIKeyAQVSHFFMDTUOFJ-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.56
Rot. Bonds7

About N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide

N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 71151470) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide
PubChem CID71151470
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC NameN-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc2scnc12
InChIInChI=1S/C21H21FN4O3S2/c22-14-6-7-16-17(24-29-18(16)11-14)3-2-9-26-10-8-15(12-26)25-31(27,28)20-5-1-4-19-21(20)23-13-30-19/h1,4-7,11,13,15,25H,2-3,8-10,12H2
InChIKeyAQVSHFFMDTUOFJ-UHFFFAOYSA-N
XLogP3.56
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide (CID 71151470) is N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide is O=S(=O)(NC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc2scnc12.
What is the InChIKey of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is AQVSHFFMDTUOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c22-14-6-7-16-17(24-29-18(16)11-14)3-2-9-26-10-8-15(12-26)25-31(27,28)20-5-1-4-19-21(20)23-13-30-19/h1,4-7,11,13,15,25H,2-3,8-10,12H2.
What are the key properties of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide?
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 460.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 71151470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).