N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide

C16H19N3O4S — CID 4826021

IUPACN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-18(2)13(14-5-4-8-23-14)10-17-16(20)11-6-7-15(24-3)12(9-11)19(21)22/h4-9,13H,10H2,1-3H3,(H,17,20)
InChIKeyOPCRFSCTQMIXGH-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 4826021) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID4826021
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-18(2)13(14-5-4-8-23-14)10-17-16(20)11-6-7-15(24-3)12(9-11)19(21)22/h4-9,13H,10H2,1-3H3,(H,17,20)
InChIKeyOPCRFSCTQMIXGH-UHFFFAOYSA-N
XLogP2.94
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide (CID 4826021) is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is OPCRFSCTQMIXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-18(2)13(14-5-4-8-23-14)10-17-16(20)11-6-7-15(24-3)12(9-11)19(21)22/h4-9,13H,10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 349.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4826021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).