N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide

C17H13NO4S — CID 162664719

IUPACN-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H13NO4S/c1-23(21,22)18-12-6-4-5-11(9-12)15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3
InChIKeyMTQNNAWYDTXRNU-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.52
Rot. Bonds3

About N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide

N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide (PubChem CID 162664719) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide
PubChem CID162664719
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC NameN-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H13NO4S/c1-23(21,22)18-12-6-4-5-11(9-12)15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3
InChIKeyMTQNNAWYDTXRNU-UHFFFAOYSA-N
XLogP2.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Aminoanthraquinone
CID 8341
2,6-Diaminoanthraquinone
CID 8557
Diflumidone
CID 31501
N-(3-acetylphenyl)methanesulfonamide
CID 706824
3-Amino-phenanthrene-9,10-dione
CID 10582477
N-(4-acetylphenyl)methanesulfonamide
CID 684083
2,7-Diamino-9,10-anthracenedione
CID 11798
N-(4-benzoylphenyl)ethanesulfonamide
CID 837238
N-(9,10-Dioxo-9,10-dihydro-phenanthren-2-yl)-4-methyl-benzenesulfonamide
CID 10667311
US10023592, Example 9
CID 118022070
N-(3-benzoylphenyl)sulfamide
CID 44380940
2-(4-Aminophenyl)selanyl-3-methylnaphthalene-1,4-dione
CID 155520515

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide (CID 162664719) is N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide?
The InChIKey is MTQNNAWYDTXRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-23(21,22)18-12-6-4-5-11(9-12)15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3.
What are the key properties of N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide?
N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 162664719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).