6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

C23H23F2N3O3S2 — CID 166626737

IUPAC6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESC[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(F)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIInChI=1S/C23H23F2N3O3S2/c1-14-9-18(27-33(29,30)23-10-15-4-5-17(25)12-22(15)32-23)13-28(14)8-2-3-20-19-7-6-16(24)11-21(19)31-26-20/h4-7,10-12,14,18,27H,2-3,8-9,13H2,1H3/t14-,18-/m0/s1
InChIKeyUHSHPGFICACACL-KSSFIOAISA-N
MW491.59 g/mol
LogP4.69
Rot. Bonds7

About 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 166626737) has the molecular formula C23H23F2N3O3S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID166626737
Molecular FormulaC23H23F2N3O3S2
Molecular Weight491.59 g/mol
Exact Mass491.11
IUPAC Name6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESC[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(F)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIInChI=1S/C23H23F2N3O3S2/c1-14-9-18(27-33(29,30)23-10-15-4-5-17(25)12-22(15)32-23)13-28(14)8-2-3-20-19-7-6-16(24)11-21(19)31-26-20/h4-7,10-12,14,18,27H,2-3,8-9,13H2,1H3/t14-,18-/m0/s1
InChIKeyUHSHPGFICACACL-KSSFIOAISA-N
XLogP4.69
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 166626737) is 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(F)cc3s2)CN1CCCc1noc2cc(F)ccc12.
What is the InChIKey of 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is UHSHPGFICACACL-KSSFIOAISA-N. The full InChI is InChI=1S/C23H23F2N3O3S2/c1-14-9-18(27-33(29,30)23-10-15-4-5-17(25)12-22(15)32-23)13-28(14)8-2-3-20-19-7-6-16(24)11-21(19)31-26-20/h4-7,10-12,14,18,27H,2-3,8-9,13H2,1H3/t14-,18-/m0/s1.
What are the key properties of 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 491.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,5S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-5-methylpyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 166626737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).