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

C26H24N2O6S — CID 18593158

IUPAC4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide
SMILESCOc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H24N2O6S/c1-28(15-7-12-24(29)27-22-10-5-6-11-23(22)34-2)35(32,33)17-13-14-20-21(16-17)26(31)19-9-4-3-8-18(19)25(20)30/h3-6,8-11,13-14,16H,7,12,15H2,1-2H3,(H,27,29)
InChIKeyUVRHKJVALDXLFP-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.51
Rot. Bonds8

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

4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide (PubChem CID 18593158) 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-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide
PubChem CID18593158
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide
SMILESCOc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H24N2O6S/c1-28(15-7-12-24(29)27-22-10-5-6-11-23(22)34-2)35(32,33)17-13-14-20-21(16-17)26(31)19-9-4-3-8-18(19)25(20)30/h3-6,8-11,13-14,16H,7,12,15H2,1-2H3,(H,27,29)
InChIKeyUVRHKJVALDXLFP-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-(4-methoxyphenyl)butanamide
CID 18593163
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide
CID 18593155
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 16572198
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(2-methoxyphenoxy)phenyl]butanamide
CID 27901858
N-methyl-9,10-dioxo-N-(4-oxo-4-pyrrolidin-1-ylbutyl)anthracene-2-sulfonamide
CID 16805073
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)phenyl]butanamide
CID 24681406
2-[(3,4-dimethoxyphenyl)sulfonyl-propylamino]-N-(2-methoxyphenyl)acetamide
CID 40682573
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(2-methoxyphenyl)propyl]butanamide
CID 46447025
N-(2-methoxyphenyl)-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582533
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-iodophenyl)butanamide
CID 2136188
N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 16561464

Frequently Asked Questions

What is the IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide?
The IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide (CID 18593158) is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide.
What is the SMILES notation for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide?
The canonical SMILES for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide is COc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide?
The InChIKey is UVRHKJVALDXLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-28(15-7-12-24(29)27-22-10-5-6-11-23(22)34-2)35(32,33)17-13-14-20-21(16-17)26(31)19-9-4-3-8-18(19)25(20)30/h3-6,8-11,13-14,16H,7,12,15H2,1-2H3,(H,27,29).
What are the key properties of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide?
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-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-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 18593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).