N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide

C21H15NO4S — CID 10667311

IUPACN-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H15NO4S/c1-13-6-9-15(10-7-13)27(25,26)22-14-8-11-17-16-4-2-3-5-18(16)20(23)21(24)19(17)12-14/h2-12,22H,1H3
InChIKeyKXLFQBVZRBXOLN-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.84
Rot. Bonds3

About N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide

N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide (PubChem CID 10667311) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide
PubChem CID10667311
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC NameN-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H15NO4S/c1-13-6-9-15(10-7-13)27(25,26)22-14-8-11-17-16-4-2-3-5-18(16)20(23)21(24)19(17)12-14/h2-12,22H,1H3
InChIKeyKXLFQBVZRBXOLN-UHFFFAOYSA-N
XLogP3.84
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-4-methylbenzene-1-sulfonamide
CID 563797
Mls003373792
CID 348606
4'-(4-Aminobenzoyl)biphenyl-4-Sulfonamide
CID 91995964
N-(4-Acetylphenyl)-4-tert-butylbenzenesulfonamide
CID 583674
N-(4-acetylphenyl)benzenesulfonamide
CID 682447
N-(4-acetylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 795024
S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11639915
2-Di-[4-methylphenyl-sulfonamido]-9,10-dioxo-9,10-dihydrophenanthrene
CID 11800375
N-(4-acetylphenyl)-4-isobutylbenzenesulfonamide
CID 768834
4-[(2-Naphthylsulfonyl)amino]benzamide
CID 2118843
4-[4-(3-Aminobenzoyl)phenyl]benzenesulfonamide
CID 156010217
N-[3-(1,4-dioxonaphthalen-2-yl)phenyl]methanesulfonamide
CID 162664719

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide (CID 10667311) is N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is KXLFQBVZRBXOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c1-13-6-9-15(10-7-13)27(25,26)22-14-8-11-17-16-4-2-3-5-18(16)20(23)21(24)19(17)12-14/h2-12,22H,1H3.
What are the key properties of N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide?
N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxophenanthren-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10667311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).