N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C27H24N4O6S — CID 83275222

IUPACN-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C27H24N4O6S/c1-16(2)30-26(33)23(28-18-6-12-21(37-3)13-7-18)24(27(30)34)38-22-14-8-19(9-15-22)29-25(32)17-4-10-20(11-5-17)31(35)36/h4-16,28H,1-3H3,(H,29,32)
InChIKeyFLRMTYKAXLRWPJ-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.05
Rot. Bonds9

About N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 83275222) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID83275222
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC NameN-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C27H24N4O6S/c1-16(2)30-26(33)23(28-18-6-12-21(37-3)13-7-18)24(27(30)34)38-22-14-8-19(9-15-22)29-25(32)17-4-10-20(11-5-17)31(35)36/h4-16,28H,1-3H3,(H,29,32)
InChIKeyFLRMTYKAXLRWPJ-UHFFFAOYSA-N
XLogP5.05
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272875
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83272877
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83277820
4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275215
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007
N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275235
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83274363

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 83275222) is N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is COc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(C(C)C)C2=O)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is FLRMTYKAXLRWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S/c1-16(2)30-26(33)23(28-18-6-12-21(37-3)13-7-18)24(27(30)34)38-22-14-8-19(9-15-22)29-25(32)17-4-10-20(11-5-17)31(35)36/h4-16,28H,1-3H3,(H,29,32).
What are the key properties of N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 532.58 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 83275222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).