N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide

C21H16N2O4S — CID 10363103

IUPACN-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=C(N)C(=O)c3cc4ccccc4cc3C2=O)cc1
InChIInChI=1S/C21H16N2O4S/c1-12-6-8-15(9-7-12)28(26,27)23-19-18(22)20(24)16-10-13-4-2-3-5-14(13)11-17(16)21(19)25/h2-11,23H,22H2,1H3
InChIKeyLZXZLHLUYHINFW-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.68
Rot. Bonds3

About N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide

N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide (PubChem CID 10363103) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide
PubChem CID10363103
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameN-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=C(N)C(=O)c3cc4ccccc4cc3C2=O)cc1
InChIInChI=1S/C21H16N2O4S/c1-12-6-8-15(9-7-12)28(26,27)23-19-18(22)20(24)16-10-13-4-2-3-5-14(13)11-17(16)21(19)25/h2-11,23H,22H2,1H3
InChIKeyLZXZLHLUYHINFW-UHFFFAOYSA-N
XLogP2.68
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide
CID 2829333
N-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 247700
N-[3-(3-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 52934278
N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656648
N-(2,6-dimethylphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 2834833
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 4356814
4-methyl-N-[(1Z)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide
CID 12843056
N-[(1E)-3-Benzenesulfonamido-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-(propan-2-YL)benzene-1-sulfonamide
CID 24789807
2,4-dimethyl-N-[(1Z)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide
CID 42628196
N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
CID 56973485
N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 56973487
N-(2-methylbutan-2-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 145993965

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide (CID 10363103) is N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=C(N)C(=O)c3cc4ccccc4cc3C2=O)cc1.
What is the InChIKey of N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is LZXZLHLUYHINFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-12-6-8-15(9-7-12)28(26,27)23-19-18(22)20(24)16-10-13-4-2-3-5-14(13)11-17(16)21(19)25/h2-11,23H,22H2,1H3.
What are the key properties of N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide?
N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 392.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,4-dioxoanthracen-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10363103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).