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

C22H19N3O4S — CID 18905346

IUPACN-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccccc1NC(=O)CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H19N3O4S/c1-15-5-2-3-8-20(15)24-21(26)14-30-19-7-4-6-17(13-19)23-22(27)16-9-11-18(12-10-16)25(28)29/h2-13H,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyBJBJWCMHXMSZHH-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.89
Rot. Bonds7

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

N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905346) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905346
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccccc1NC(=O)CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H19N3O4S/c1-15-5-2-3-8-20(15)24-21(26)14-30-19-7-4-6-17(13-19)23-22(27)16-9-11-18(12-10-16)25(28)29/h2-13H,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyBJBJWCMHXMSZHH-UHFFFAOYSA-N
XLogP4.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.89
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-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[(E)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 19318403
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905384
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904507

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 18905346) is N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1ccccc1NC(=O)CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is BJBJWCMHXMSZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15-5-2-3-8-20(15)24-21(26)14-30-19-7-4-6-17(13-19)23-22(27)16-9-11-18(12-10-16)25(28)29/h2-13H,14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 421.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).