3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide

C21H22FN3O5S — CID 67021964

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C21H22FN3O5S/c22-18-9-4-8-17(14-18)20(16-6-2-1-3-7-16)24-31(28,29)13-5-12-30-15-25-11-10-19(26)23-21(25)27/h1-4,6-11,14,20,24H,5,12-13,15H2,(H,23,26,27)
InChIKeyJZVGEFNZYJWXPD-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.75
Rot. Bonds10

About 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide (PubChem CID 67021964) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide
PubChem CID67021964
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C21H22FN3O5S/c22-18-9-4-8-17(14-18)20(16-6-2-1-3-7-16)24-31(28,29)13-5-12-30-15-25-11-10-19(26)23-21(25)27/h1-4,6-11,14,20,24H,5,12-13,15H2,(H,23,26,27)
InChIKeyJZVGEFNZYJWXPD-UHFFFAOYSA-N
XLogP1.75
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide (CID 67021964) is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide?
The InChIKey is JZVGEFNZYJWXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c22-18-9-4-8-17(14-18)20(16-6-2-1-3-7-16)24-31(28,29)13-5-12-30-15-25-11-10-19(26)23-21(25)27/h1-4,6-11,14,20,24H,5,12-13,15H2,(H,23,26,27).
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide?
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide has a molecular weight of 447.49 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(3-fluorophenyl)-phenylmethyl]propane-1-sulfonamide is sourced from PubChem (CID 67021964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).