N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide

C8H3Cl2F2N3OS — CID 103515045

IUPACN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide
SMILESO=C(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)F
InChIInChI=1S/C8H3Cl2F2N3OS/c9-2-1-3(10)5-6(15-17-14-5)4(2)13-8(16)7(11)12/h1,7H,(H,13,16)
InChIKeySDRBQRAIBKZAJC-UHFFFAOYSA-N
MW298.10 g/mol
LogP3.92
Rot. Bonds2

About N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide

N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide (PubChem CID 103515045) has the molecular formula C8H3Cl2F2N3OS and a molecular weight of 298.10 g/mol. Its IUPAC name is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide
PubChem CID103515045
Molecular FormulaC8H3Cl2F2N3OS
Molecular Weight298.10 g/mol
Exact Mass296.93
IUPAC NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide
SMILESO=C(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)F
InChIInChI=1S/C8H3Cl2F2N3OS/c9-2-1-3(10)5-6(15-17-14-5)4(2)13-8(16)7(11)12/h1,7H,(H,13,16)
InChIKeySDRBQRAIBKZAJC-UHFFFAOYSA-N
XLogP3.92
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide?
The IUPAC name of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide (CID 103515045) is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide?
The canonical SMILES for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide is O=C(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)F.
What is the InChIKey of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide?
The InChIKey is SDRBQRAIBKZAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F2N3OS/c9-2-1-3(10)5-6(15-17-14-5)4(2)13-8(16)7(11)12/h1,7H,(H,13,16).
What are the key properties of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide?
N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide has a molecular weight of 298.10 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide is sourced from PubChem (CID 103515045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).