N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide

C18H14N2O4S — CID 2231856

IUPACN-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESO=C(NCc1ccco1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O4S/c21-18(19-12-14-4-3-11-24-14)16-5-1-2-6-17(16)25-15-9-7-13(8-10-15)20(22)23/h1-11H,12H2,(H,19,21)
InChIKeyWSEMQAQAQHBBNA-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.27
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide

N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide (PubChem CID 2231856) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
PubChem CID2231856
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC NameN-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESO=C(NCc1ccco1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O4S/c21-18(19-12-14-4-3-11-24-14)16-5-1-2-6-17(16)25-15-9-7-13(8-10-15)20(22)23/h1-11H,12H2,(H,19,21)
InChIKeyWSEMQAQAQHBBNA-UHFFFAOYSA-N
XLogP4.27
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide
CID 9411068
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555
N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 16666926
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
CID 70867902
N-(furan-2-ylmethyl)-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 90905062
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide (CID 2231856) is N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide is O=C(NCc1ccco1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The InChIKey is WSEMQAQAQHBBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-18(19-12-14-4-3-11-24-14)16-5-1-2-6-17(16)25-15-9-7-13(8-10-15)20(22)23/h1-11H,12H2,(H,19,21).
What are the key properties of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide?
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide has a molecular weight of 354.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 2231856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).