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

C22H23FN4O3S2 — CID 71151658

IUPACN-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc2scnc12
InChIInChI=1S/C22H23FN4O3S2/c23-16-6-7-17-18(26-30-19(17)11-16)3-2-9-27-10-8-15(13-27)12-25-32(28,29)21-5-1-4-20-22(21)24-14-31-20/h1,4-7,11,14-15,25H,2-3,8-10,12-13H2
InChIKeyFFJJFEBEUXOFEH-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.81
Rot. Bonds8

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

N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 71151658) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID71151658
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC NameN-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc2scnc12
InChIInChI=1S/C22H23FN4O3S2/c23-16-6-7-17-18(26-30-19(17)11-16)3-2-9-27-10-8-15(13-27)12-25-32(28,29)21-5-1-4-20-22(21)24-14-31-20/h1,4-7,11,14-15,25H,2-3,8-10,12-13H2
InChIKeyFFJJFEBEUXOFEH-UHFFFAOYSA-N
XLogP3.81
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.81
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]methyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide (CID 71151658) is N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-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]methyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide is O=S(=O)(NCC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc2scnc12.
What is the InChIKey of N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is FFJJFEBEUXOFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c23-16-6-7-17-18(26-30-19(17)11-16)3-2-9-27-10-8-15(13-27)12-25-32(28,29)21-5-1-4-20-22(21)24-14-31-20/h1,4-7,11,14-15,25H,2-3,8-10,12-13H2.
What are the key properties of N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide?
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 474.58 g/mol, XLogP of 3.81, 8 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]methyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 71151658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).