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

C22H18ClN3O4S — CID 23094873

IUPACN-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18ClN3O4S/c1-14-19(23)3-2-4-20(14)25-21(27)13-31-18-11-7-16(8-12-18)24-22(28)15-5-9-17(10-6-15)26(29)30/h2-12H,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyRWXFYAUXAZWWFK-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.54
Rot. Bonds7

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

N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23094873) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID23094873
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC NameN-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18ClN3O4S/c1-14-19(23)3-2-4-20(14)25-21(27)13-31-18-11-7-16(8-12-18)24-22(28)15-5-9-17(10-6-15)26(29)30/h2-12H,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyRWXFYAUXAZWWFK-UHFFFAOYSA-N
XLogP5.54
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.54
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-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23096039
N-[3-chloro-2-(dimethylamino)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46458024
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-(3-chloro-2-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 772340
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 23094873) is N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1c(Cl)cccc1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is RWXFYAUXAZWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-14-19(23)3-2-4-20(14)25-21(27)13-31-18-11-7-16(8-12-18)24-22(28)15-5-9-17(10-6-15)26(29)30/h2-12H,13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 455.92 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23094873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).