1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C17H21ClN2O5S — CID 58218290

IUPAC1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O5S/c1-13(14-5-2-3-6-15(14)18)11-26(23,24)10-4-9-25-12-20-8-7-16(21)19-17(20)22/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,21,22)/t13-/m0/s1
InChIKeyHWAXLAGQTJQSOT-ZDUSSCGKSA-N
MW400.88 g/mol
LogP1.77
Rot. Bonds9

About 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218290) has the molecular formula C17H21ClN2O5S and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218290
Molecular FormulaC17H21ClN2O5S
Molecular Weight400.88 g/mol
Exact Mass400.09
IUPAC Name1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O5S/c1-13(14-5-2-3-6-15(14)18)11-26(23,24)10-4-9-25-12-20-8-7-16(21)19-17(20)22/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,21,22)/t13-/m0/s1
InChIKeyHWAXLAGQTJQSOT-ZDUSSCGKSA-N
XLogP1.77
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218290) is 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1Cl.
What is the InChIKey of 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is HWAXLAGQTJQSOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN2O5S/c1-13(14-5-2-3-6-15(14)18)11-26(23,24)10-4-9-25-12-20-8-7-16(21)19-17(20)22/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,21,22)/t13-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 400.88 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).