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

C13H13ClFN3O3S — CID 72719668

IUPAC3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(C2CCOC2)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
InChIKeyPWJBINFSBKFEGC-UHFFFAOYSA-N
MW345.78 g/mol
LogP2.44
Rot. Bonds4

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

3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 72719668) has the molecular formula C13H13ClFN3O3S and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide
PubChem CID72719668
Molecular FormulaC13H13ClFN3O3S
Molecular Weight345.78 g/mol
Exact Mass345.04
IUPAC Name3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(C2CCOC2)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
InChIKeyPWJBINFSBKFEGC-UHFFFAOYSA-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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Related Compounds

2,6-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810303
3,4-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810311
[m-(trifluoromethyl)phenylsulfonyl]{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428248
5-Chloro-2-Fluoro-N-[1-(4-Piperidyl)pyrazol-4-Yl]benzenesulfonamide
CID 75815412
3-chloro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810305
(3-chloro-2-tolylsulfonyl){1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428242
2-fluoro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 45905444
N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428220
2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428252
N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide
CID 164639341
N-(2-fluorophenyl)-1-(oxolan-3-yl)-1H-pyrazole-4-sulfonamide
CID 154841136
3-chloro-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 31913008

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide (CID 72719668) is 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn(C2CCOC2)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is PWJBINFSBKFEGC-UHFFFAOYSA-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.
What are the key properties of 3-chloro-4-fluoro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[1-(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-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 72719668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).