3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide

C19H25N3O6S — CID 44544653

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide
SMILESC=CCOc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C19H25N3O6S/c1-3-10-28-17-7-4-6-16(13-17)15(2)21-29(25,26)12-5-11-27-14-22-9-8-18(23)20-19(22)24/h3-4,6-9,13,15,21H,1,5,10-12,14H2,2H3,(H,20,23,24)/t15-/m1/s1
InChIKeyCJYCIADEIAPASR-OAHLLOKOSA-N
MW423.49 g/mol
LogP1.15
Rot. Bonds12

About 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide (PubChem CID 44544653) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide
PubChem CID44544653
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide
SMILESC=CCOc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C19H25N3O6S/c1-3-10-28-17-7-4-6-16(13-17)15(2)21-29(25,26)12-5-11-27-14-22-9-8-18(23)20-19(22)24/h3-4,6-9,13,15,21H,1,5,10-12,14H2,2H3,(H,20,23,24)/t15-/m1/s1
InChIKeyCJYCIADEIAPASR-OAHLLOKOSA-N
XLogP1.15
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tas-114
CID 53630253
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544449
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544550
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53233170
N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 57387036
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154936
(E)-N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154937
N-(3,4-dimethoxyphenethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
CID 5310476
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154851
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154852
N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154853
(E)-N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154938

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide (CID 44544653) is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide is C=CCOc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is CJYCIADEIAPASR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-3-10-28-17-7-4-6-16(13-17)15(2)21-29(25,26)12-5-11-27-14-22-9-8-18(23)20-19(22)24/h3-4,6-9,13,15,21H,1,5,10-12,14H2,2H3,(H,20,23,24)/t15-/m1/s1.
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide?
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 423.49 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 44544653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).