4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

C20H21ClN2O3S2 — CID 86589756

IUPAC4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CSC2(CCNCC2)N1CCC(c1ccc2cc(Cl)ccc2c1)=S(=O)=O
InChIInChI=1S/C20H21ClN2O3S2/c21-17-4-3-14-11-16(2-1-15(14)12-17)18(28(25)26)5-10-23-19(24)13-27-20(23)6-8-22-9-7-20/h1-4,11-12,22H,5-10,13H2
InChIKeyMIDYBNIRUWZCJU-UHFFFAOYSA-N
MW436.99 g/mol
LogP2.94
Rot. Bonds4

About 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 86589756) has the molecular formula C20H21ClN2O3S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID86589756
Molecular FormulaC20H21ClN2O3S2
Molecular Weight436.99 g/mol
Exact Mass436.07
IUPAC Name4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CSC2(CCNCC2)N1CCC(c1ccc2cc(Cl)ccc2c1)=S(=O)=O
InChIInChI=1S/C20H21ClN2O3S2/c21-17-4-3-14-11-16(2-1-15(14)12-17)18(28(25)26)5-10-23-19(24)13-27-20(23)6-8-22-9-7-20/h1-4,11-12,22H,5-10,13H2
InChIKeyMIDYBNIRUWZCJU-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 86589756) is 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one is O=C1CSC2(CCNCC2)N1CCC(c1ccc2cc(Cl)ccc2c1)=S(=O)=O.
What is the InChIKey of 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is MIDYBNIRUWZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S2/c21-17-4-3-14-11-16(2-1-15(14)12-17)18(28(25)26)5-10-23-19(24)13-27-20(23)6-8-22-9-7-20/h1-4,11-12,22H,5-10,13H2.
What are the key properties of 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 436.99 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloronaphthalen-2-yl)-3-sulfonylpropyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 86589756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).