N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide

C18H19FN2O5S — CID 17440543

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESCOc1cc(CCNC(=O)CSc2ccccc2F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19FN2O5S/c1-25-15-9-12(14(21(23)24)10-16(15)26-2)7-8-20-18(22)11-27-17-6-4-3-5-13(17)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)
InChIKeyMCLVHCGDPSNBJL-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.20
Rot. Bonds9

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide (PubChem CID 17440543) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
PubChem CID17440543
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESCOc1cc(CCNC(=O)CSc2ccccc2F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19FN2O5S/c1-25-15-9-12(14(21(23)24)10-16(15)26-2)7-8-20-18(22)11-27-17-6-4-3-5-13(17)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)
InChIKeyMCLVHCGDPSNBJL-UHFFFAOYSA-N
XLogP3.20
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.20
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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Related Compounds

3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120608355
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide
CID 46490443
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
3-(2-fluorophenyl)sulfanyl-N-[2-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 38712022
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 46516372

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide (CID 17440543) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide is COc1cc(CCNC(=O)CSc2ccccc2F)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
The InChIKey is MCLVHCGDPSNBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-25-15-9-12(14(21(23)24)10-16(15)26-2)7-8-20-18(22)11-27-17-6-4-3-5-13(17)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide has a molecular weight of 394.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 17440543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).