5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione

C24H33FN2O6S — CID 159496956

IUPAC5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)[C@@H](CS(=O)(=O)CCCCCC1C(=O)NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H33FN2O6S/c1-15(2)19(17-9-10-20(25)21(12-17)33-13-16-7-8-16)14-34(31,32)11-5-3-4-6-18-22(28)26-24(30)27-23(18)29/h9-10,12,15-16,18-19H,3-8,11,13-14H2,1-2H3,(H2,26,27,28,29,30)/t19-/m1/s1
InChIKeyLYXCKHMSGNIALA-LJQANCHMSA-N
MW496.60 g/mol
LogP3.31
Rot. Bonds13

About 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione

5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione (PubChem CID 159496956) has the molecular formula C24H33FN2O6S and a molecular weight of 496.60 g/mol. Its IUPAC name is 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
PubChem CID159496956
Molecular FormulaC24H33FN2O6S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC Name5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)[C@@H](CS(=O)(=O)CCCCCC1C(=O)NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H33FN2O6S/c1-15(2)19(17-9-10-20(25)21(12-17)33-13-16-7-8-16)14-34(31,32)11-5-3-4-6-18-22(28)26-24(30)27-23(18)29/h9-10,12,15-16,18-19H,3-8,11,13-14H2,1-2H3,(H2,26,27,28,29,30)/t19-/m1/s1
InChIKeyLYXCKHMSGNIALA-LJQANCHMSA-N
XLogP3.31
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
CID 139460708
5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532147
3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 157126285
3-[5-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpentyl]piperidine-2,6-dione
CID 147666390
2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
CID 161000824
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-propan-2-yloxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 160794548
3-[5-[(2R)-2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]propyl]sulfonylpentyl]piperidine-2,6-dione
CID 161227719
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
3-[(Z)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 152958004
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,5-dimethylhexane-2-sulfinamide
CID 167358601

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione (CID 159496956) is 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione is CC(C)[C@@H](CS(=O)(=O)CCCCCC1C(=O)NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is LYXCKHMSGNIALA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33FN2O6S/c1-15(2)19(17-9-10-20(25)21(12-17)33-13-16-7-8-16)14-34(31,32)11-5-3-4-6-18-22(28)26-24(30)27-23(18)29/h9-10,12,15-16,18-19H,3-8,11,13-14H2,1-2H3,(H2,26,27,28,29,30)/t19-/m1/s1.
What are the key properties of 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione?
5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 496.60 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 159496956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).