2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide

C26H16N4O8S — CID 2179848

IUPAC2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1S2(=O)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H16N4O8S/c31-25(17-5-1-3-7-21(17)29(33)34)27-15-9-11-23-19(13-15)20-14-16(10-12-24(20)39(23,37)38)28-26(32)18-6-2-4-8-22(18)30(35)36/h1-14H,(H,27,31)(H,28,32)
InChIKeyCKLNXJGSWICBAF-UHFFFAOYSA-N
MW544.50 g/mol
LogP4.82
Rot. Bonds6

About 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide

2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide (PubChem CID 2179848) has the molecular formula C26H16N4O8S and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
PubChem CID2179848
Molecular FormulaC26H16N4O8S
Molecular Weight544.50 g/mol
Exact Mass544.07
IUPAC Name2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1S2(=O)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H16N4O8S/c31-25(17-5-1-3-7-21(17)29(33)34)27-15-9-11-23-19(13-15)20-14-16(10-12-24(20)39(23,37)38)28-26(32)18-6-2-4-8-22(18)30(35)36/h1-14H,(H,27,31)(H,28,32)
InChIKeyCKLNXJGSWICBAF-UHFFFAOYSA-N
XLogP4.82
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.82
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'}

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Related Compounds

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CID 4524835
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CID 64786319
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
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CID 25179247
N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107
ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
CID 135357517
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide (CID 2179848) is 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide is O=C(Nc1ccc2c(c1)-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1S2(=O)=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide?
The InChIKey is CKLNXJGSWICBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O8S/c31-25(17-5-1-3-7-21(17)29(33)34)27-15-9-11-23-19(13-15)20-14-16(10-12-24(20)39(23,37)38)28-26(32)18-6-2-4-8-22(18)30(35)36/h1-14H,(H,27,31)(H,28,32).
What are the key properties of 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide?
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide has a molecular weight of 544.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide is sourced from PubChem (CID 2179848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).