[3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C21H21Cl2NO3S — CID 43057712

IUPAC[3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cccc(CSc2cc(Cl)ccc2Cl)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H21Cl2NO3S/c22-17-4-5-18(23)19(13-17)28-14-15-2-1-3-16(12-15)20(25)24-8-6-21(7-9-24)26-10-11-27-21/h1-5,12-13H,6-11,14H2
InChIKeyPAMYLGSKDGLYQI-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.26
Rot. Bonds4

About [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 43057712) has the molecular formula C21H21Cl2NO3S and a molecular weight of 438.38 g/mol. Its IUPAC name is [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID43057712
Molecular FormulaC21H21Cl2NO3S
Molecular Weight438.38 g/mol
Exact Mass437.06
IUPAC Name[3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cccc(CSc2cc(Cl)ccc2Cl)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H21Cl2NO3S/c22-17-4-5-18(23)19(13-17)28-14-15-2-1-3-16(12-15)20(25)24-8-6-21(7-9-24)26-10-11-27-21/h1-5,12-13H,6-11,14H2
InChIKeyPAMYLGSKDGLYQI-UHFFFAOYSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 43057712) is [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cccc(CSc2cc(Cl)ccc2Cl)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is PAMYLGSKDGLYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3S/c22-17-4-5-18(23)19(13-17)28-14-15-2-1-3-16(12-15)20(25)24-8-6-21(7-9-24)26-10-11-27-21/h1-5,12-13H,6-11,14H2.
What are the key properties of [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 438.38 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 43057712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).