8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one

C22H32FN3O4S — CID 166002223

IUPAC8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)N1CCC2(CCN(CS(=O)(=O)c3ccc(OC/C(=C/F)CN)cc3)CC2)C1=O
InChIInChI=1S/C22H32FN3O4S/c1-17(2)26-12-9-22(21(26)27)7-10-25(11-8-22)16-31(28,29)20-5-3-19(4-6-20)30-15-18(13-23)14-24/h3-6,13,17H,7-12,14-16,24H2,1-2H3/b18-13+
InChIKeyCAMOPZYOPLOFCD-QGOAFFKASA-N
MW453.58 g/mol
LogP2.33
Rot. Bonds8

About 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one

8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166002223) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID166002223
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC Name8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)N1CCC2(CCN(CS(=O)(=O)c3ccc(OC/C(=C/F)CN)cc3)CC2)C1=O
InChIInChI=1S/C22H32FN3O4S/c1-17(2)26-12-9-22(21(26)27)7-10-25(11-8-22)16-31(28,29)20-5-3-19(4-6-20)30-15-18(13-23)14-24/h3-6,13,17H,7-12,14-16,24H2,1-2H3/b18-13+
InChIKeyCAMOPZYOPLOFCD-QGOAFFKASA-N
XLogP2.33
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one (CID 166002223) is 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one is CC(C)N1CCC2(CCN(CS(=O)(=O)c3ccc(OC/C(=C/F)CN)cc3)CC2)C1=O.
What is the InChIKey of 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is CAMOPZYOPLOFCD-QGOAFFKASA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-17(2)26-12-9-22(21(26)27)7-10-25(11-8-22)16-31(28,29)20-5-3-19(4-6-20)30-15-18(13-23)14-24/h3-6,13,17H,7-12,14-16,24H2,1-2H3/b18-13+.
What are the key properties of 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one?
8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 453.58 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166002223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).