N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C24H21N3O6S — CID 18905320

IUPACN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H21N3O6S/c1-15(23(28)25-18-7-10-21-22(14-18)33-12-11-32-21)34-20-4-2-3-17(13-20)26-24(29)16-5-8-19(9-6-16)27(30)31/h2-10,13-15H,11-12H2,1H3,(H,25,28)(H,26,29)
InChIKeyFKYXXNVMARCMHU-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.74
Rot. Bonds7

About N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905320) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905320
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC NameN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H21N3O6S/c1-15(23(28)25-18-7-10-21-22(14-18)33-12-11-32-21)34-20-4-2-3-17(13-20)26-24(29)16-5-8-19(9-6-16)27(30)31/h2-10,13-15H,11-12H2,1H3,(H,25,28)(H,26,29)
InChIKeyFKYXXNVMARCMHU-UHFFFAOYSA-N
XLogP4.74
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.74
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-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169045
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906184
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 19298541
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305377
N-[(E)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311857

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905320) is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is CC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is FKYXXNVMARCMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-15(23(28)25-18-7-10-21-22(14-18)33-12-11-32-21)34-20-4-2-3-17(13-20)26-24(29)16-5-8-19(9-6-16)27(30)31/h2-10,13-15H,11-12H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 479.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).