2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide

C34H24N2O5S2 — CID 21171584

IUPAC2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide
SMILESO=C1c2ccccc2C(=O)c2c(NC(=O)C(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)c3ccccc3)cccc21
InChIInChI=1S/C34H24N2O5S2/c37-31-26-14-7-8-15-27(26)32(38)30-28(31)16-9-17-29(30)35-34(39)33(22-10-3-1-4-11-22)42-24-20-18-23(19-21-24)36-43(40,41)25-12-5-2-6-13-25/h1-21,33,36H,(H,35,39)
InChIKeyJLIOYPLUIMIUOF-UHFFFAOYSA-N
MW604.71 g/mol
LogP6.73
Rot. Bonds8

About 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide (PubChem CID 21171584) has the molecular formula C34H24N2O5S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide
PubChem CID21171584
Molecular FormulaC34H24N2O5S2
Molecular Weight604.71 g/mol
Exact Mass604.11
IUPAC Name2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide
SMILESO=C1c2ccccc2C(=O)c2c(NC(=O)C(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)c3ccccc3)cccc21
InChIInChI=1S/C34H24N2O5S2/c37-31-26-14-7-8-15-27(26)32(38)30-28(31)16-9-17-29(30)35-34(39)33(22-10-3-1-4-11-22)42-24-20-18-23(19-21-24)36-43(40,41)25-12-5-2-6-13-25/h1-21,33,36H,(H,35,39)
InChIKeyJLIOYPLUIMIUOF-UHFFFAOYSA-N
XLogP6.73
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 56.73
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-(2-chlorophenyl)-2-phenylacetamide
CID 23100906
N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169945
4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785130
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(3-chloro-2-methylphenyl)-2-phenylacetamide
CID 21167685
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 23100322
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 21167349
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-phenoxyphenyl)-2-phenylacetamide
CID 21170426
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 23099752
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-phenylacetamide
CID 21169947
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide?
The IUPAC name of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide (CID 21171584) is 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide?
The canonical SMILES for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide is O=C1c2ccccc2C(=O)c2c(NC(=O)C(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)c3ccccc3)cccc21.
What is the InChIKey of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide?
The InChIKey is JLIOYPLUIMIUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O5S2/c37-31-26-14-7-8-15-27(26)32(38)30-28(31)16-9-17-29(30)35-34(39)33(22-10-3-1-4-11-22)42-24-20-18-23(19-21-24)36-43(40,41)25-12-5-2-6-13-25/h1-21,33,36H,(H,35,39).
What are the key properties of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide?
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide has a molecular weight of 604.71 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide is sourced from PubChem (CID 21171584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).