N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide

C21H18Cl2FN3OS — CID 22428644

IUPACN-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18Cl2FN3OS/c22-14-5-3-13(4-6-14)19-20(27-21(26-19)9-1-2-10-21)29-12-18(28)25-15-7-8-17(24)16(23)11-15/h3-8,11H,1-2,9-10,12H2,(H,25,28)
InChIKeyUVRFKINBWHTYTI-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.98
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide (PubChem CID 22428644) has the molecular formula C21H18Cl2FN3OS and a molecular weight of 450.37 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
PubChem CID22428644
Molecular FormulaC21H18Cl2FN3OS
Molecular Weight450.37 g/mol
Exact Mass449.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18Cl2FN3OS/c22-14-5-3-13(4-6-14)19-20(27-21(26-19)9-1-2-10-21)29-12-18(28)25-15-7-8-17(24)16(23)11-15/h3-8,11H,1-2,9-10,12H2,(H,25,28)
InChIKeyUVRFKINBWHTYTI-UHFFFAOYSA-N
XLogP5.98
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428895
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744657
N-(3,4-dichlorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428871
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50765824
2-[[2-(4-bromophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 46246985
N-(3,4-dichlorophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428669
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 22428876
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22428715
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 46246971
2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744635

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide (CID 22428644) is N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide is O=C(CSC1=NC2(CCCC2)N=C1c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
The InChIKey is UVRFKINBWHTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3OS/c22-14-5-3-13(4-6-14)19-20(27-21(26-19)9-1-2-10-21)29-12-18(28)25-15-7-8-17(24)16(23)11-15/h3-8,11H,1-2,9-10,12H2,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide has a molecular weight of 450.37 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 22428644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).