(5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C14H17N3O4S — CID 164640247

IUPAC(5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCN1C(=O)N[C@]2(CCN(c3ccccc3S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C14H17N3O4S/c1-16-12(18)14(15-13(16)19)7-8-17(9-14)10-5-3-4-6-11(10)22(2,20)21/h3-6H,7-9H2,1-2H3,(H,15,19)/t14-/m0/s1
InChIKeyQCOLPKRBSZWCCQ-AWEZNQCLSA-N
MW323.37 g/mol
LogP0.22
Rot. Bonds2

About (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 164640247) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID164640247
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCN1C(=O)N[C@]2(CCN(c3ccccc3S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C14H17N3O4S/c1-16-12(18)14(15-13(16)19)7-8-17(9-14)10-5-3-4-6-11(10)22(2,20)21/h3-6H,7-9H2,1-2H3,(H,15,19)/t14-/m0/s1
InChIKeyQCOLPKRBSZWCCQ-AWEZNQCLSA-N
XLogP0.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 164640247) is (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CN1C(=O)N[C@]2(CCN(c3ccccc3S(C)(=O)=O)C2)C1=O.
What is the InChIKey of (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QCOLPKRBSZWCCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-16-12(18)14(15-13(16)19)7-8-17(9-14)10-5-3-4-6-11(10)22(2,20)21/h3-6H,7-9H2,1-2H3,(H,15,19)/t14-/m0/s1.
What are the key properties of (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 323.37 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-7-(2-methylsulfonylphenyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 164640247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).