N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide

C28H22N2O4S2 — CID 67903591

IUPACN-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc3c(c(N)c2Sc2ccccc2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H22N2O4S2/c1-2-17-12-14-19(15-13-17)36(33,34)30-23-16-22-24(25(29)28(23)35-18-8-4-3-5-9-18)27(32)21-11-7-6-10-20(21)26(22)31/h3-16,30H,2,29H2,1H3
InChIKeyIYPZLPWSRYKGOE-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.56
Rot. Bonds6

About N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide

N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide (PubChem CID 67903591) has the molecular formula C28H22N2O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide
PubChem CID67903591
Molecular FormulaC28H22N2O4S2
Molecular Weight514.63 g/mol
Exact Mass514.10
IUPAC NameN-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc3c(c(N)c2Sc2ccccc2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H22N2O4S2/c1-2-17-12-14-19(15-13-17)36(33,34)30-23-16-22-24(25(29)28(23)35-18-8-4-3-5-9-18)27(32)21-11-7-6-10-20(21)26(22)31/h3-16,30H,2,29H2,1H3
InChIKeyIYPZLPWSRYKGOE-UHFFFAOYSA-N
XLogP5.56
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-4-ethylbenzenesulfonamide
CID 22202182
4-butyl-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 22202239
N-(5-amino-2-fluorophenyl)-4-ethylbenzenesulfonamide
CID 43604941
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
CID 165052254
4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
CID 122191438
4-ethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 7594474
4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 162661456
1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide
CID 25331209
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
CID 16764460
1,3-diethylanthracene-9,10-dione
CID 22321054

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide?
The IUPAC name of N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide (CID 67903591) is N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide?
The canonical SMILES for N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cc3c(c(N)c2Sc2ccccc2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide?
The InChIKey is IYPZLPWSRYKGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S2/c1-2-17-12-14-19(15-13-17)36(33,34)30-23-16-22-24(25(29)28(23)35-18-8-4-3-5-9-18)27(32)21-11-7-6-10-20(21)26(22)31/h3-16,30H,2,29H2,1H3.
What are the key properties of N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide?
N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide is sourced from PubChem (CID 67903591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).