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

C29H19N3O6S — CID 19298485

IUPACN-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H19N3O6S/c33-25(31-24-13-5-12-23-26(24)28(35)22-11-2-1-10-21(22)27(23)34)16-39-20-9-4-7-18(15-20)30-29(36)17-6-3-8-19(14-17)32(37)38/h1-15H,16H2,(H,30,36)(H,31,33)
InChIKeyKYFCNEMOXAZDMP-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.35
Rot. Bonds7

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

N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 19298485) has the molecular formula C29H19N3O6S and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID19298485
Molecular FormulaC29H19N3O6S
Molecular Weight537.55 g/mol
Exact Mass537.10
IUPAC NameN-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H19N3O6S/c33-25(31-24-13-5-12-23-26(24)28(35)22-11-2-1-10-21(22)27(23)34)16-39-20-9-4-7-18(15-20)30-29(36)17-6-3-8-19(14-17)32(37)38/h1-15H,16H2,(H,30,36)(H,31,33)
InChIKeyKYFCNEMOXAZDMP-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-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19298845
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
CID 19318834
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320561
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320345

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 19298485) is N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is KYFCNEMOXAZDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O6S/c33-25(31-24-13-5-12-23-26(24)28(35)22-11-2-1-10-21(22)27(23)34)16-39-20-9-4-7-18(15-20)30-29(36)17-6-3-8-19(14-17)32(37)38/h1-15H,16H2,(H,30,36)(H,31,33).
What are the key properties of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[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-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 19298485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).