4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C20H23N3O5S — CID 26995365

IUPAC4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5S/c1-13-8-14(2)10-16(9-13)28-7-6-22(3)19(24)12-29-18-5-4-15(20(21)25)11-17(18)23(26)27/h4-5,8-11H,6-7,12H2,1-3H3,(H2,21,25)
InChIKeyZRIUNPVWIRGSDP-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.94
Rot. Bonds9

About 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26995365) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26995365
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5S/c1-13-8-14(2)10-16(9-13)28-7-6-22(3)19(24)12-29-18-5-4-15(20(21)25)11-17(18)23(26)27/h4-5,8-11H,6-7,12H2,1-3H3,(H2,21,25)
InChIKeyZRIUNPVWIRGSDP-UHFFFAOYSA-N
XLogP2.94
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.94
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

4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
CID 26448917
4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059940
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 46637977
4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55587481
4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26881208
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26995365) is 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is Cc1cc(C)cc(OCCN(C)C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is ZRIUNPVWIRGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13-8-14(2)10-16(9-13)28-7-6-22(3)19(24)12-29-18-5-4-15(20(21)25)11-17(18)23(26)27/h4-5,8-11H,6-7,12H2,1-3H3,(H2,21,25).
What are the key properties of 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26995365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).