2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide

C18H23ClN2O4S2 — CID 30222838

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C18H23ClN2O4S2/c1-14-6-7-15(19)11-17(14)21(27(2,23)24)12-18(22)20-8-4-10-26-13-16-5-3-9-25-16/h3,5-7,9,11H,4,8,10,12-13H2,1-2H3,(H,20,22)
InChIKeyKLSFNKOAROJWCX-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.45
Rot. Bonds10

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide (PubChem CID 30222838) has the molecular formula C18H23ClN2O4S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
PubChem CID30222838
Molecular FormulaC18H23ClN2O4S2
Molecular Weight430.98 g/mol
Exact Mass430.08
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C18H23ClN2O4S2/c1-14-6-7-15(19)11-17(14)21(27(2,23)24)12-18(22)20-8-4-10-26-13-16-5-3-9-25-16/h3,5-7,9,11H,4,8,10,12-13H2,1-2H3,(H,20,22)
InChIKeyKLSFNKOAROJWCX-UHFFFAOYSA-N
XLogP3.45
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.45
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-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 3154152
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30245927
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 2286723
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217869
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30206008
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 30278307
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30242826
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035767
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30221102
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1137010

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide (CID 30222838) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide is Cc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccco1)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The InChIKey is KLSFNKOAROJWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S2/c1-14-6-7-15(19)11-17(14)21(27(2,23)24)12-18(22)20-8-4-10-26-13-16-5-3-9-25-16/h3,5-7,9,11H,4,8,10,12-13H2,1-2H3,(H,20,22).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide has a molecular weight of 430.98 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide is sourced from PubChem (CID 30222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).