4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide

C17H22FN3O4S — CID 121145415

IUPAC4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCCCO3)c2)cc1F
InChIInChI=1S/C17H22FN3O4S/c1-2-24-17-7-6-15(9-16(17)18)26(22,23)20-13-10-19-21(11-13)12-14-5-3-4-8-25-14/h6-7,9-11,14,20H,2-5,8,12H2,1H3
InChIKeyLTZNBUOOUFDYCH-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.79
Rot. Bonds7

About 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 121145415) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID121145415
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCCCO3)c2)cc1F
InChIInChI=1S/C17H22FN3O4S/c1-2-24-17-7-6-15(9-16(17)18)26(22,23)20-13-10-19-21(11-13)12-14-5-3-4-8-25-14/h6-7,9-11,14,20H,2-5,8,12H2,1H3
InChIKeyLTZNBUOOUFDYCH-UHFFFAOYSA-N
XLogP2.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 129356517
3-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121145386
4-ethoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622466
2-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121017030
2,5-dichloro-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356355
2,5-dichloro-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356354
4-ethoxy-3-fluoro-N-pyrazolo[1,5-a]pyrimidin-6-ylbenzenesulfonamide
CID 91629182
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
CID 129355346
4-methoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622401
4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 52528885
3-fluoro-4-methoxy-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 86999899
2-(2-fluorophenoxy)-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129354491

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide (CID 121145415) is 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCCCO3)c2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is LTZNBUOOUFDYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-2-24-17-7-6-15(9-16(17)18)26(22,23)20-13-10-19-21(11-13)12-14-5-3-4-8-25-14/h6-7,9-11,14,20H,2-5,8,12H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 383.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 121145415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).