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

C14H14N2O4S — CID 42916165

IUPACN-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1
InChIInChI=1S/C14H14N2O4S/c1-10(14(17)15-9-12-3-2-8-20-12)21-13-6-4-11(5-7-13)16(18)19/h2-8,10H,9H2,1H3,(H,15,17)
InChIKeyGZRAQFYCLIKWOB-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.98
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 42916165) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID42916165
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1
InChIInChI=1S/C14H14N2O4S/c1-10(14(17)15-9-12-3-2-8-20-12)21-13-6-4-11(5-7-13)16(18)19/h2-8,10H,9H2,1H3,(H,15,17)
InChIKeyGZRAQFYCLIKWOB-UHFFFAOYSA-N
XLogP2.98
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.98
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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174996
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 9452084
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555
2-(4-amino-3-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 79149778
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-phenylsulfanylpropanamide
CID 24550978
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56792645
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2231856
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
(2S)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969587
(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969591

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide (CID 42916165) is N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is GZRAQFYCLIKWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-10(14(17)15-9-12-3-2-8-20-12)21-13-6-4-11(5-7-13)16(18)19/h2-8,10H,9H2,1H3,(H,15,17).
What are the key properties of N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 306.34 g/mol, XLogP of 2.98, 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)sulfanylpropanamide is sourced from PubChem (CID 42916165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).