4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide

C20H19N3O4S — CID 18275518

IUPAC4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCSCc1ccco1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4S/c24-20(21-10-12-28-14-17-7-4-11-27-17)15-8-9-18(19(13-15)23(25)26)22-16-5-2-1-3-6-16/h1-9,11,13,22H,10,12,14H2,(H,21,24)
InChIKeyASDWQUZFXADZJS-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.59
Rot. Bonds9

About 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide

4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide (PubChem CID 18275518) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
PubChem CID18275518
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCSCc1ccco1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4S/c24-20(21-10-12-28-14-17-7-4-11-27-17)15-8-9-18(19(13-15)23(25)26)22-16-5-2-1-3-6-16/h1-9,11,13,22H,10,12,14H2,(H,21,24)
InChIKeyASDWQUZFXADZJS-UHFFFAOYSA-N
XLogP4.59
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
CID 18113807
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 38463251
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
CID 55720906
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681539

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide (CID 18275518) is 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide is O=C(NCCSCc1ccco1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide?
The InChIKey is ASDWQUZFXADZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-20(21-10-12-28-14-17-7-4-11-27-17)15-8-9-18(19(13-15)23(25)26)22-16-5-2-1-3-6-16/h1-9,11,13,22H,10,12,14H2,(H,21,24).
What are the key properties of 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide?
4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide has a molecular weight of 397.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 18275518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).