2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide

C23H21N3O4S — CID 22780298

IUPAC2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-5-3-4-6-20(15)23(28)24-17-8-11-19(12-9-17)31-14-22(27)25-21-13-18(26(29)30)10-7-16(21)2/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyKFKNDZYNJSMHMQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.19
Rot. Bonds7

About 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide

2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 22780298) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
PubChem CID22780298
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-5-3-4-6-20(15)23(28)24-17-8-11-19(12-9-17)31-14-22(27)25-21-13-18(26(29)30)10-7-16(21)2/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyKFKNDZYNJSMHMQ-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

2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775724
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23096039
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22777041
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
2-methyl-N-[(1R)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553244
2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide (CID 22780298) is 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The InChIKey is KFKNDZYNJSMHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-5-3-4-6-20(15)23(28)24-17-8-11-19(12-9-17)31-14-22(27)25-21-13-18(26(29)30)10-7-16(21)2/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide 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 2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 22780298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).