N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C24H23N3O6S — CID 23098044

IUPACN-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H23N3O6S/c1-15(23(28)26-21-14-19(32-2)10-13-22(21)33-3)34-20-11-6-17(7-12-20)25-24(29)16-4-8-18(9-5-16)27(30)31/h4-15H,1-3H3,(H,25,29)(H,26,28)
InChIKeyJWEVVVVXNVQUBQ-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.98
Rot. Bonds9

About N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23098044) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID23098044
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC NameN-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H23N3O6S/c1-15(23(28)26-21-14-19(32-2)10-13-22(21)33-3)34-20-11-6-17(7-12-20)25-24(29)16-4-8-18(9-5-16)27(30)31/h4-15H,1-3H3,(H,25,29)(H,26,28)
InChIKeyJWEVVVVXNVQUBQ-UHFFFAOYSA-N
XLogP4.98
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099692
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
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
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23099046
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 23098044) is N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is COc1ccc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is JWEVVVVXNVQUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-15(23(28)26-21-14-19(32-2)10-13-22(21)33-3)34-20-11-6-17(7-12-20)25-24(29)16-4-8-18(9-5-16)27(30)31/h4-15H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 481.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23098044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).