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

C23H21N3O4S — CID 18905343

IUPACN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C
InChIInChI=1S/C23H21N3O4S/c1-15-6-9-19(12-16(15)2)24-22(27)14-31-21-5-3-4-18(13-21)25-23(28)17-7-10-20(11-8-17)26(29)30/h3-13H,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKZSCYRBIGCYZNA-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.19
Rot. Bonds7

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

N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905343) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905343
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C
InChIInChI=1S/C23H21N3O4S/c1-15-6-9-19(12-16(15)2)24-22(27)14-31-21-5-3-4-18(13-21)25-23(28)17-7-10-20(11-8-17)26(29)30/h3-13H,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKZSCYRBIGCYZNA-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-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 19318403
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905384
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 18905343) is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C.
What is the InChIKey of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is KZSCYRBIGCYZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-6-9-19(12-16(15)2)24-22(27)14-31-21-5-3-4-18(13-21)25-23(28)17-7-10-20(11-8-17)26(29)30/h3-13H,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[2-(3,4-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-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).