N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide

C23H21N3O4S — CID 22780289

IUPACN-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-4-3-5-16(2)22(15)25-21(27)14-31-20-12-8-18(9-13-20)24-23(28)17-6-10-19(11-7-17)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyNSCLJKRZNLQWAG-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.19
Rot. Bonds7

About N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 22780289) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID22780289
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-4-3-5-16(2)22(15)25-21(27)14-31-20-12-8-18(9-13-20)24-23(28)17-6-10-19(11-7-17)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyNSCLJKRZNLQWAG-UHFFFAOYSA-N
XLogP5.19
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
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-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23094873
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23096039
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 22780289) is N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is NSCLJKRZNLQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-4-3-5-16(2)22(15)25-21(27)14-31-20-12-8-18(9-13-20)24-23(28)17-6-10-19(11-7-17)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 435.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 22780289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).