N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C29H19N3O6S — CID 21168831

IUPACN-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H19N3O6S/c33-25(31-24-10-4-9-23-26(24)28(35)22-8-2-1-7-21(22)27(23)34)16-39-20-13-11-18(12-14-20)30-29(36)17-5-3-6-19(15-17)32(37)38/h1-15H,16H2,(H,30,36)(H,31,33)
InChIKeyWOXLSIOINNKGFZ-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.35
Rot. Bonds7

About N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 21168831) has the molecular formula C29H19N3O6S and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID21168831
Molecular FormulaC29H19N3O6S
Molecular Weight537.55 g/mol
Exact Mass537.10
IUPAC NameN-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H19N3O6S/c33-25(31-24-10-4-9-23-26(24)28(35)22-8-2-1-7-21(22)27(23)34)16-39-20-13-11-18(12-14-20)30-29(36)17-5-3-6-19(15-17)32(37)38/h1-15H,16H2,(H,30,36)(H,31,33)
InChIKeyWOXLSIOINNKGFZ-UHFFFAOYSA-N
XLogP5.35
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21169719
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23100673
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23097917

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 21168831) is N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is WOXLSIOINNKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O6S/c33-25(31-24-10-4-9-23-26(24)28(35)22-8-2-1-7-21(22)27(23)34)16-39-20-13-11-18(12-14-20)30-29(36)17-5-3-6-19(15-17)32(37)38/h1-15H,16H2,(H,30,36)(H,31,33).
What are the key properties of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 537.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 21168831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).