N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide

C14H14F3N3O3S — CID 177036749

IUPACN-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide
SMILESO=C1NC(=O)C2(CCCC2CNS(=O)c2ccc(F)c(F)c2F)N1
InChIInChI=1S/C14H14F3N3O3S/c15-8-3-4-9(11(17)10(8)16)24(23)18-6-7-2-1-5-14(7)12(21)19-13(22)20-14/h3-4,7,18H,1-2,5-6H2,(H2,19,20,21,22)
InChIKeyUDRKZJWCCIXEKN-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.09
Rot. Bonds4

About N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide

N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide (PubChem CID 177036749) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide
PubChem CID177036749
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC NameN-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide
SMILESO=C1NC(=O)C2(CCCC2CNS(=O)c2ccc(F)c(F)c2F)N1
InChIInChI=1S/C14H14F3N3O3S/c15-8-3-4-9(11(17)10(8)16)24(23)18-6-7-2-1-5-14(7)12(21)19-13(22)20-14/h3-4,7,18H,1-2,5-6H2,(H2,19,20,21,22)
InChIKeyUDRKZJWCCIXEKN-UHFFFAOYSA-N
XLogP1.09
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide?
The IUPAC name of N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide (CID 177036749) is N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide.
What is the SMILES notation for N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide?
The canonical SMILES for N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide is O=C1NC(=O)C2(CCCC2CNS(=O)c2ccc(F)c(F)c2F)N1.
What is the InChIKey of N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide?
The InChIKey is UDRKZJWCCIXEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c15-8-3-4-9(11(17)10(8)16)24(23)18-6-7-2-1-5-14(7)12(21)19-13(22)20-14/h3-4,7,18H,1-2,5-6H2,(H2,19,20,21,22).
What are the key properties of N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide?
N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide has a molecular weight of 361.35 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2,3,4-trifluorobenzenesulfinamide is sourced from PubChem (CID 177036749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).