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

C20H29N3O6S — CID 67021716

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
SMILESCC(C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C20H29N3O6S/c1-15(2)13-29-18-7-4-6-17(12-18)16(3)22-30(26,27)11-5-10-28-14-23-9-8-19(24)21-20(23)25/h4,6-9,12,15-16,22H,5,10-11,13-14H2,1-3H3,(H,21,24,25)/t16-/m1/s1
InChIKeyRGLJKKGWIBLDPC-MRXNPFEDSA-N
MW439.53 g/mol
LogP1.62
Rot. Bonds12

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

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide (PubChem CID 67021716) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
PubChem CID67021716
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
SMILESCC(C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C20H29N3O6S/c1-15(2)13-29-18-7-4-6-17(12-18)16(3)22-30(26,27)11-5-10-28-14-23-9-8-19(24)21-20(23)25/h4,6-9,12,15-16,22H,5,10-11,13-14H2,1-3H3,(H,21,24,25)/t16-/m1/s1
InChIKeyRGLJKKGWIBLDPC-MRXNPFEDSA-N
XLogP1.62
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.62
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 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide (CID 67021716) is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide is CC(C)COc1cccc([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-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
The InChIKey is RGLJKKGWIBLDPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-15(2)13-29-18-7-4-6-17(12-18)16(3)22-30(26,27)11-5-10-28-14-23-9-8-19(24)21-20(23)25/h4,6-9,12,15-16,22H,5,10-11,13-14H2,1-3H3,(H,21,24,25)/t16-/m1/s1.
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide has a molecular weight of 439.53 g/mol, XLogP of 1.62, 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-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 67021716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).