N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide

C22H20FN3O4S — CID 55914329

IUPACN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H20FN3O4S/c1-26(31(28,29)19-8-9-21-16(13-19)7-10-22(27)30-21)11-3-6-18-14-20(25-24-18)15-4-2-5-17(23)12-15/h2,4-5,7-10,12-14H,3,6,11H2,1H3,(H,24,25)
InChIKeyNHFAEWSOMOYPPM-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.58
Rot. Bonds7

About N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide (PubChem CID 55914329) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide
PubChem CID55914329
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H20FN3O4S/c1-26(31(28,29)19-8-9-21-16(13-19)7-10-22(27)30-21)11-3-6-18-14-20(25-24-18)15-4-2-5-17(23)12-15/h2,4-5,7-10,12-14H,3,6,11H2,1H3,(H,24,25)
InChIKeyNHFAEWSOMOYPPM-UHFFFAOYSA-N
XLogP3.58
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide (CID 55914329) is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide is CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide?
The InChIKey is NHFAEWSOMOYPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-26(31(28,29)19-8-9-21-16(13-19)7-10-22(27)30-21)11-3-6-18-14-20(25-24-18)15-4-2-5-17(23)12-15/h2,4-5,7-10,12-14H,3,6,11H2,1H3,(H,24,25).
What are the key properties of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide?
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide has a molecular weight of 441.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 55914329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).