1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide

C28H19NO5S — CID 5294664

IUPAC1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)NCc1ccccc1)c2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H19NO5S/c30-25-20-13-7-8-14-21(20)26(31)24-22(25)15-16-23(28(32)29-17-18-9-3-1-4-10-18)27(24)35(33,34)19-11-5-2-6-12-19/h1-16H,17H2,(H,29,32)
InChIKeyMZEPLVVLXIIZJB-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.22
Rot. Bonds5

About 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide

1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide (PubChem CID 5294664) has the molecular formula C28H19NO5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide
PubChem CID5294664
Molecular FormulaC28H19NO5S
Molecular Weight481.53 g/mol
Exact Mass481.10
IUPAC Name1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)NCc1ccccc1)c2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H19NO5S/c30-25-20-13-7-8-14-21(20)26(31)24-22(25)15-16-23(28(32)29-17-18-9-3-1-4-10-18)27(24)35(33,34)19-11-5-2-6-12-19/h1-16H,17H2,(H,29,32)
InChIKeyMZEPLVVLXIIZJB-UHFFFAOYSA-N
XLogP4.22
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
N-benzyl-1-hydroxy-3-oxoindene-2-carboxamide
CID 54706590
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
CID 23701853
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
N-benzyl-2-(2-chlorophenyl)-5-phenylmethoxybenzamide
CID 16663789
N-benzyl-2-methylsulfanylbenzamide
CID 966900
N-benzyl-2-(difluoromethoxy)benzamide
CID 40548463
N-benzyl-1-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-2-carboxamide
CID 59534043
2-(benzenesulfonyl)-N-benzyl-4-bromo-1,3-thiazole-5-carboxamide
CID 24821752
N-methyl-9,10-dioxoanthracene-1-carboxamide
CID 71365214
2-bromo-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1150876

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide (CID 5294664) is 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)NCc1ccccc1)c2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is MZEPLVVLXIIZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO5S/c30-25-20-13-7-8-14-21(20)26(31)24-22(25)15-16-23(28(32)29-17-18-9-3-1-4-10-18)27(24)35(33,34)19-11-5-2-6-12-19/h1-16H,17H2,(H,29,32).
What are the key properties of 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide?
1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 5294664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).