1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione

C16H21N3O5S — CID 158588270

IUPAC1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCOCn1cnc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H21N3O5S/c1-13(14-6-3-2-4-7-14)10-25(22,23)9-5-8-24-12-19-11-17-15(20)18-16(19)21/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,18,20,21)/t13-/m0/s1
InChIKeyHUCMNFDCRWYYGD-ZDUSSCGKSA-N
MW367.43 g/mol
LogP0.51
Rot. Bonds9

About 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione

1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione (PubChem CID 158588270) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione
PubChem CID158588270
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCOCn1cnc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H21N3O5S/c1-13(14-6-3-2-4-7-14)10-25(22,23)9-5-8-24-12-19-11-17-15(20)18-16(19)21/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,18,20,21)/t13-/m0/s1
InChIKeyHUCMNFDCRWYYGD-ZDUSSCGKSA-N
XLogP0.51
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.51
H-Bond Donors ≤ 51
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 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione (CID 158588270) is 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione is C[C@@H](CS(=O)(=O)CCCOCn1cnc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione?
The InChIKey is HUCMNFDCRWYYGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-13(14-6-3-2-4-7-14)10-25(22,23)9-5-8-24-12-19-11-17-15(20)18-16(19)21/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,18,20,21)/t13-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione?
1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione has a molecular weight of 367.43 g/mol, XLogP of 0.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 158588270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).