2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

C16H19ClN2O4S2 — CID 2287823

IUPAC2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4S2/c1-25(21,22)19(14-6-4-13(17)5-7-14)11-16(20)18-8-10-24-12-15-3-2-9-23-15/h2-7,9H,8,10-12H2,1H3,(H,18,20)
InChIKeyHBVDAQQLVKHVNU-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.75
Rot. Bonds9

About 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 2287823) has the molecular formula C16H19ClN2O4S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
PubChem CID2287823
Molecular FormulaC16H19ClN2O4S2
Molecular Weight402.93 g/mol
Exact Mass402.05
IUPAC Name2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4S2/c1-25(21,22)19(14-6-4-13(17)5-7-14)11-16(20)18-8-10-24-12-15-3-2-9-23-15/h2-7,9H,8,10-12H2,1H3,(H,18,20)
InChIKeyHBVDAQQLVKHVNU-UHFFFAOYSA-N
XLogP2.75
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (CID 2287823) is 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is HBVDAQQLVKHVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S2/c1-25(21,22)19(14-6-4-13(17)5-7-14)11-16(20)18-8-10-24-12-15-3-2-9-23-15/h2-7,9H,8,10-12H2,1H3,(H,18,20).
What are the key properties of 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 402.93 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 2287823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).