4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C23H21N3O5S — CID 22782674

IUPAC4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H21N3O5S/c1-15(22(27)24-17-5-9-19(10-6-17)26(29)30)32-21-13-7-18(8-14-21)25-23(28)16-3-11-20(31-2)12-4-16/h3-15H,1-2H3,(H,24,27)(H,25,28)
InChIKeyQTXDBWCRGZGDNL-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.97
Rot. Bonds8

About 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 22782674) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID22782674
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H21N3O5S/c1-15(22(27)24-17-5-9-19(10-6-17)26(29)30)32-21-13-7-18(8-14-21)25-23(28)16-3-11-20(31-2)12-4-16/h3-15H,1-2H3,(H,24,27)(H,25,28)
InChIKeyQTXDBWCRGZGDNL-UHFFFAOYSA-N
XLogP4.97
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-methoxy-N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]benzamide
CID 23098487
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 22780100
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
N-(4-methoxyphenyl)-4-propan-2-ylsulfanylbenzamide
CID 18587119

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 22782674) is 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is QTXDBWCRGZGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-15(22(27)24-17-5-9-19(10-6-17)26(29)30)32-21-13-7-18(8-14-21)25-23(28)16-3-11-20(31-2)12-4-16/h3-15H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 451.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 22782674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).