8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane

C16H21FN4O4S — CID 118232821

IUPAC8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane
SMILESCN1C(=O)N(C)C2(CCN(c3ccc(CNS(=O)O)c(F)c3)CC2)C1=O
InChIInChI=1S/C16H21FN4O4S/c1-19-14(22)16(20(2)15(19)23)5-7-21(8-6-16)12-4-3-11(13(17)9-12)10-18-26(24)25/h3-4,9,18H,5-8,10H2,1-2H3,(H,24,25)
InChIKeyICBXGUGKISBQML-UHFFFAOYSA-N
MW384.43 g/mol
LogP0.91
Rot. Bonds4

About 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane

8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane (PubChem CID 118232821) has the molecular formula C16H21FN4O4S and a molecular weight of 384.43 g/mol. Its IUPAC name is 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane
PubChem CID118232821
Molecular FormulaC16H21FN4O4S
Molecular Weight384.43 g/mol
Exact Mass384.13
IUPAC Name8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane
SMILESCN1C(=O)N(C)C2(CCN(c3ccc(CNS(=O)O)c(F)c3)CC2)C1=O
InChIInChI=1S/C16H21FN4O4S/c1-19-14(22)16(20(2)15(19)23)5-7-21(8-6-16)12-4-3-11(13(17)9-12)10-18-26(24)25/h3-4,9,18H,5-8,10H2,1-2H3,(H,24,25)
InChIKeyICBXGUGKISBQML-UHFFFAOYSA-N
XLogP0.91
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane?
The IUPAC name of 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane (CID 118232821) is 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane.
What is the SMILES notation for 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane?
The canonical SMILES for 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane is CN1C(=O)N(C)C2(CCN(c3ccc(CNS(=O)O)c(F)c3)CC2)C1=O.
What is the InChIKey of 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane?
The InChIKey is ICBXGUGKISBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O4S/c1-19-14(22)16(20(2)15(19)23)5-7-21(8-6-16)12-4-3-11(13(17)9-12)10-18-26(24)25/h3-4,9,18H,5-8,10H2,1-2H3,(H,24,25).
What are the key properties of 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane?
8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane has a molecular weight of 384.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-[(sulfinoamino)methyl]phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane is sourced from PubChem (CID 118232821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).