N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

C30H24N2O5S2 — CID 21169945

IUPACN-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C30H24N2O5S2/c1-18-10-16-22(17-11-18)39(36,37)32-20-12-14-21(15-13-20)38-19(2)30(35)31-26-9-5-8-25-27(26)29(34)24-7-4-3-6-23(24)28(25)33/h3-17,19,32H,1-2H3,(H,31,35)
InChIKeyBTPMHTUIMLBRQV-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.69
Rot. Bonds7

About N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (PubChem CID 21169945) has the molecular formula C30H24N2O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
PubChem CID21169945
Molecular FormulaC30H24N2O5S2
Molecular Weight556.67 g/mol
Exact Mass556.11
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C30H24N2O5S2/c1-18-10-16-22(17-11-18)39(36,37)32-20-12-14-21(15-13-20)38-19(2)30(35)31-26-9-5-8-25-27(26)29(34)24-7-4-3-6-23(24)28(25)33/h3-17,19,32H,1-2H3,(H,31,35)
InChIKeyBTPMHTUIMLBRQV-UHFFFAOYSA-N
XLogP5.69
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide
CID 21171584
N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 21167466
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126184839
N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19712664
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 22781714
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 21167345
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-phenylpropanamide
CID 22776010
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715170
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (CID 21169945) is N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is Cc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The InChIKey is BTPMHTUIMLBRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5S2/c1-18-10-16-22(17-11-18)39(36,37)32-20-12-14-21(15-13-20)38-19(2)30(35)31-26-9-5-8-25-27(26)29(34)24-7-4-3-6-23(24)28(25)33/h3-17,19,32H,1-2H3,(H,31,35).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide has a molecular weight of 556.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 21169945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).