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

C17H23N3O5S — CID 67022137

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H23N3O5S/c1-2-15(14-7-4-3-5-8-14)19-26(23,24)12-6-11-25-13-20-10-9-16(21)18-17(20)22/h3-5,7-10,15,19H,2,6,11-13H2,1H3,(H,18,21,22)/t15-/m1/s1
InChIKeyQRWNKLCEWQJEBE-OAHLLOKOSA-N
MW381.45 g/mol
LogP0.97
Rot. Bonds10

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

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide (PubChem CID 67022137) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide
PubChem CID67022137
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H23N3O5S/c1-2-15(14-7-4-3-5-8-14)19-26(23,24)12-6-11-25-13-20-10-9-16(21)18-17(20)22/h3-5,7-10,15,19H,2,6,11-13H2,1H3,(H,18,21,22)/t15-/m1/s1
InChIKeyQRWNKLCEWQJEBE-OAHLLOKOSA-N
XLogP0.97
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.97
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-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide (CID 67022137) is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide is CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
The InChIKey is QRWNKLCEWQJEBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-2-15(14-7-4-3-5-8-14)19-26(23,24)12-6-11-25-13-20-10-9-16(21)18-17(20)22/h3-5,7-10,15,19H,2,6,11-13H2,1H3,(H,18,21,22)/t15-/m1/s1.
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide has a molecular weight of 381.45 g/mol, XLogP of 0.97, 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-[(1R)-1-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 67022137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).