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

C19H24FN3O6S — CID 44544450

IUPACN-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H24FN3O6S/c20-16-5-4-15(10-17(16)29-12-14-2-3-14)11-21-30(26,27)9-1-8-28-13-23-7-6-18(24)22-19(23)25/h4-7,10,14,21H,1-3,8-9,11-13H2,(H,22,24,25)
InChIKeyYMLSRXUBLKDSRY-UHFFFAOYSA-N
MW441.48 g/mol
LogP0.95
Rot. Bonds12

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

N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 44544450) has the molecular formula C19H24FN3O6S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID44544450
Molecular FormulaC19H24FN3O6S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC NameN-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H24FN3O6S/c20-16-5-4-15(10-17(16)29-12-14-2-3-14)11-21-30(26,27)9-1-8-28-13-23-7-6-18(24)22-19(23)25/h4-7,10,14,21H,1-3,8-9,11-13H2,(H,22,24,25)
InChIKeyYMLSRXUBLKDSRY-UHFFFAOYSA-N
XLogP0.95
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 44544450) is N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is YMLSRXUBLKDSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O6S/c20-16-5-4-15(10-17(16)29-12-14-2-3-14)11-21-30(26,27)9-1-8-28-13-23-7-6-18(24)22-19(23)25/h4-7,10,14,21H,1-3,8-9,11-13H2,(H,22,24,25).
What are the key properties of N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 441.48 g/mol, XLogP of 0.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 44544450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).