2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide

C17H20ClFN2O4S2 — CID 30245927

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccco1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O4S2/c1-27(23,24)21(13-5-6-16(19)15(18)10-13)11-17(22)20-7-3-9-26-12-14-4-2-8-25-14/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H,20,22)
InChIKeyIWEHDKRRUSEHCK-UHFFFAOYSA-N
MW434.94 g/mol
LogP3.28
Rot. Bonds10

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide (PubChem CID 30245927) has the molecular formula C17H20ClFN2O4S2 and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
PubChem CID30245927
Molecular FormulaC17H20ClFN2O4S2
Molecular Weight434.94 g/mol
Exact Mass434.05
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccco1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O4S2/c1-27(23,24)21(13-5-6-16(19)15(18)10-13)11-17(22)20-7-3-9-26-12-14-4-2-8-25-14/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H,20,22)
InChIKeyIWEHDKRRUSEHCK-UHFFFAOYSA-N
XLogP3.28
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30222838
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217869
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30221102
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30242826
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 3154152
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30176489
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30219675
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30212767
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126411249

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide (CID 30245927) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccco1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The InChIKey is IWEHDKRRUSEHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4S2/c1-27(23,24)21(13-5-6-16(19)15(18)10-13)11-17(22)20-7-3-9-26-12-14-4-2-8-25-14/h2,4-6,8,10H,3,7,9,11-12H2,1H3,(H,20,22).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide has a molecular weight of 434.94 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide is sourced from PubChem (CID 30245927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).