N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C23H20N2O5S — CID 19299647

IUPACN-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C23H20N2O5S/c1-2-30-20-11-9-16(10-12-20)22(26)15-31-21-8-4-6-18(14-21)24-23(27)17-5-3-7-19(13-17)25(28)29/h3-14H,2,15H2,1H3,(H,24,27)
InChIKeyGRNIPDNKPQUTHB-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.22
Rot. Bonds9

About N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 19299647) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID19299647
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC NameN-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C23H20N2O5S/c1-2-30-20-11-9-16(10-12-20)22(26)15-31-21-8-4-6-18(14-21)24-23(27)17-5-3-7-19(13-17)25(28)29/h3-14H,2,15H2,1H3,(H,24,27)
InChIKeyGRNIPDNKPQUTHB-UHFFFAOYSA-N
XLogP5.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.22
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

N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894758
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900090
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 19299647) is N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is GRNIPDNKPQUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-2-30-20-11-9-16(10-12-20)22(26)15-31-21-8-4-6-18(14-21)24-23(27)17-5-3-7-19(13-17)25(28)29/h3-14H,2,15H2,1H3,(H,24,27).
What are the key properties of N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 436.49 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 19299647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).