3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide

C13H13ClFN3O3S — CID 97428238

IUPAC3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn([C@H]2CCOC2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O3S/c14-12-5-11(1-2-13(12)15)22(19,20)17-9-6-16-18(7-9)10-3-4-21-8-10/h1-2,5-7,10,17H,3-4,8H2/t10-/m0/s1
InChIKeyPWJBINFSBKFEGC-JTQLQIEISA-N
MW345.78 g/mol
LogP2.44
Rot. Bonds4

About 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide

3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide (PubChem CID 97428238) has the molecular formula C13H13ClFN3O3S and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
PubChem CID97428238
Molecular FormulaC13H13ClFN3O3S
Molecular Weight345.78 g/mol
Exact Mass345.04
IUPAC Name3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn([C@H]2CCOC2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O3S/c14-12-5-11(1-2-13(12)15)22(19,20)17-9-6-16-18(7-9)10-3-4-21-8-10/h1-2,5-7,10,17H,3-4,8H2/t10-/m0/s1
InChIKeyPWJBINFSBKFEGC-JTQLQIEISA-N
XLogP2.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide (CID 97428238) is 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn([C@H]2CCOC2)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
The InChIKey is PWJBINFSBKFEGC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClFN3O3S/c14-12-5-11(1-2-13(12)15)22(19,20)17-9-6-16-18(7-9)10-3-4-21-8-10/h1-2,5-7,10,17H,3-4,8H2/t10-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide has a molecular weight of 345.78 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 97428238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).