N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C22H17Cl2N3O4S — CID 23099046

IUPACN-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O4S/c1-13(21(28)26-20-11-4-15(23)12-19(20)24)32-18-9-5-16(6-10-18)25-22(29)14-2-7-17(8-3-14)27(30)31/h2-13H,1H3,(H,25,29)(H,26,28)
InChIKeyJIWSRVUUQJNIFD-UHFFFAOYSA-N
MW490.37 g/mol
LogP6.27
Rot. Bonds7

About N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23099046) has the molecular formula C22H17Cl2N3O4S and a molecular weight of 490.37 g/mol. Its IUPAC name is N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID23099046
Molecular FormulaC22H17Cl2N3O4S
Molecular Weight490.37 g/mol
Exact Mass489.03
IUPAC NameN-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O4S/c1-13(21(28)26-20-11-4-15(23)12-19(20)24)32-18-9-5-16(6-10-18)25-22(29)14-2-7-17(8-3-14)27(30)31/h2-13H,1H3,(H,25,29)(H,26,28)
InChIKeyJIWSRVUUQJNIFD-UHFFFAOYSA-N
XLogP6.27
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 56.27
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-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904112
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 23099046) is N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is CC(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is JIWSRVUUQJNIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4S/c1-13(21(28)26-20-11-4-15(23)12-19(20)24)32-18-9-5-16(6-10-18)25-22(29)14-2-7-17(8-3-14)27(30)31/h2-13H,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 490.37 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).