4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide

C26H24N2O6S — CID 18593163

IUPAC4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H24N2O6S/c1-28(15-5-8-24(29)27-17-9-11-18(34-2)12-10-17)35(32,33)19-13-14-22-23(16-19)26(31)21-7-4-3-6-20(21)25(22)30/h3-4,6-7,9-14,16H,5,8,15H2,1-2H3,(H,27,29)
InChIKeyYEJAZPKKMNSGDK-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.51
Rot. Bonds8

About 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide

4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide (PubChem CID 18593163) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide
PubChem CID18593163
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H24N2O6S/c1-28(15-5-8-24(29)27-17-9-11-18(34-2)12-10-17)35(32,33)19-13-14-22-23(16-19)26(31)21-7-4-3-6-20(21)25(22)30/h3-4,6-7,9-14,16H,5,8,15H2,1-2H3,(H,27,29)
InChIKeyYEJAZPKKMNSGDK-UHFFFAOYSA-N
XLogP3.51
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide
CID 18593158
3-[4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 24617336
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(2-methoxyphenoxy)phenyl]butanamide
CID 27901858
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide
CID 18593155
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-methyl-9,10-dioxo-N-(4-oxo-4-pyrrolidin-1-ylbutyl)anthracene-2-sulfonamide
CID 16805073
methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
CID 55708813
4-(4-methoxyphenoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]butanamide
CID 9219938
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273900
N-[2-(2-ethylanilino)-2-oxoethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24616235
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782

Frequently Asked Questions

What is the IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide?
The IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide (CID 18593163) is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide is COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide?
The InChIKey is YEJAZPKKMNSGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-28(15-5-8-24(29)27-17-9-11-18(34-2)12-10-17)35(32,33)19-13-14-22-23(16-19)26(31)21-7-4-3-6-20(21)25(22)30/h3-4,6-7,9-14,16H,5,8,15H2,1-2H3,(H,27,29).
What are the key properties of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide?
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide has a molecular weight of 492.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 18593163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).