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

C17H21ClN2O4S2 — CID 3154152

IUPAC2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C17H21ClN2O4S2/c1-13-10-14(18)5-6-16(13)20(26(2,22)23)11-17(21)19-7-9-25-12-15-4-3-8-24-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,19,21)
InChIKeyKKDMPKIAVFZDDP-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.06
Rot. Bonds9

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

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 3154152) has the molecular formula C17H21ClN2O4S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
PubChem CID3154152
Molecular FormulaC17H21ClN2O4S2
Molecular Weight416.95 g/mol
Exact Mass416.06
IUPAC Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C17H21ClN2O4S2/c1-13-10-14(18)5-6-16(13)20(26(2,22)23)11-17(21)19-7-9-25-12-15-4-3-8-24-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,19,21)
InChIKeyKKDMPKIAVFZDDP-UHFFFAOYSA-N
XLogP3.06
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.06
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-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 2286723
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1137010
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2281691
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30245927
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)acetamide
CID 3700532
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035767
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 2973377
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342568

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (CID 3154152) is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is KKDMPKIAVFZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S2/c1-13-10-14(18)5-6-16(13)20(26(2,22)23)11-17(21)19-7-9-25-12-15-4-3-8-24-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,19,21).
What are the key properties of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 416.95 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 3154152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).