2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide

C20H17N3O5S — CID 9411068

IUPAC2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIInChI=1S/C20H17N3O5S/c24-19(21-12-16-7-4-10-28-16)13-29-18-9-2-1-8-17(18)20(25)22-14-5-3-6-15(11-14)23(26)27/h1-11H,12-13H2,(H,21,24)(H,22,25)
InChIKeyQPIGHOZBNIOOFP-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.85
Rot. Bonds8

About 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide

2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide (PubChem CID 9411068) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide
PubChem CID9411068
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIInChI=1S/C20H17N3O5S/c24-19(21-12-16-7-4-10-28-16)13-29-18-9-2-1-8-17(18)20(25)22-14-5-3-6-15(11-14)23(26)27/h1-11H,12-13H2,(H,21,24)(H,22,25)
InChIKeyQPIGHOZBNIOOFP-UHFFFAOYSA-N
XLogP3.85
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
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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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9260214
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
N-(3-nitrophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 26719369
N-[2-(ethylamino)-2-oxoethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9224560
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-quinolin-8-ylbenzamide
CID 8024111
N-[(2-chlorophenyl)methyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9165300
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2231856
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
2-(furan-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)benzamide
CID 17405425
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)benzamide
CID 17441492
N-[2-(3-nitroanilino)-2-oxoethyl]furan-2-carboxamide
CID 7965625

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide (CID 9411068) is 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide is O=C(CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccco1.
What is the InChIKey of 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide?
The InChIKey is QPIGHOZBNIOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-19(21-12-16-7-4-10-28-16)13-29-18-9-2-1-8-17(18)20(25)22-14-5-3-6-15(11-14)23(26)27/h1-11H,12-13H2,(H,21,24)(H,22,25).
What are the key properties of 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide?
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide has a molecular weight of 411.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 9411068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).