5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide

C25H21F4N3O4S — CID 153200881

IUPAC5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C25H21F4N3O4S/c1-2-20(32-37(34,35)24-13-16-11-18(26)4-8-23(16)36-24)22(33)7-5-19-12-15(9-10-30-19)21-6-3-17(14-31-21)25(27,28)29/h3-4,6,8-14,20,32H,2,5,7H2,1H3/t20-/m0/s1
InChIKeyWJWUUKSGOLQUEZ-FQEVSTJZSA-N
MW535.52 g/mol
LogP5.31
Rot. Bonds9

About 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide

5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide (PubChem CID 153200881) has the molecular formula C25H21F4N3O4S and a molecular weight of 535.52 g/mol. Its IUPAC name is 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide
PubChem CID153200881
Molecular FormulaC25H21F4N3O4S
Molecular Weight535.52 g/mol
Exact Mass535.12
IUPAC Name5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C25H21F4N3O4S/c1-2-20(32-37(34,35)24-13-16-11-18(26)4-8-23(16)36-24)22(33)7-5-19-12-15(9-10-30-19)21-6-3-17(14-31-21)25(27,28)29/h3-4,6,8-14,20,32H,2,5,7H2,1H3/t20-/m0/s1
InChIKeyWJWUUKSGOLQUEZ-FQEVSTJZSA-N
XLogP5.31
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide?
The IUPAC name of 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide (CID 153200881) is 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide is CC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1.
What is the InChIKey of 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide?
The InChIKey is WJWUUKSGOLQUEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F4N3O4S/c1-2-20(32-37(34,35)24-13-16-11-18(26)4-8-23(16)36-24)22(33)7-5-19-12-15(9-10-30-19)21-6-3-17(14-31-21)25(27,28)29/h3-4,6,8-14,20,32H,2,5,7H2,1H3/t20-/m0/s1.
What are the key properties of 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide?
5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 535.52 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3S)-4-oxo-6-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]hexan-3-yl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 153200881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).