2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide

C13H13F2N3O3S — CID 97428252

IUPAC2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn([C@H]2CCOC2)c1)c1cc(F)ccc1F
InChIInChI=1S/C13H13F2N3O3S/c14-9-1-2-12(15)13(5-9)22(19,20)17-10-6-16-18(7-10)11-3-4-21-8-11/h1-2,5-7,11,17H,3-4,8H2/t11-/m0/s1
InChIKeyVNNIRFXLSNVTTA-NSHDSACASA-N
MW329.33 g/mol
LogP1.92
Rot. Bonds4

About 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide

2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide (PubChem CID 97428252) has the molecular formula C13H13F2N3O3S and a molecular weight of 329.33 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
PubChem CID97428252
Molecular FormulaC13H13F2N3O3S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn([C@H]2CCOC2)c1)c1cc(F)ccc1F
InChIInChI=1S/C13H13F2N3O3S/c14-9-1-2-12(15)13(5-9)22(19,20)17-10-6-16-18(7-10)11-3-4-21-8-11/h1-2,5-7,11,17H,3-4,8H2/t11-/m0/s1
InChIKeyVNNIRFXLSNVTTA-NSHDSACASA-N
XLogP1.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide (CID 97428252) is 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn([C@H]2CCOC2)c1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
The InChIKey is VNNIRFXLSNVTTA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F2N3O3S/c14-9-1-2-12(15)13(5-9)22(19,20)17-10-6-16-18(7-10)11-3-4-21-8-11/h1-2,5-7,11,17H,3-4,8H2/t11-/m0/s1.
What are the key properties of 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide has a molecular weight of 329.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 97428252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).