4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide

C24H22N2O9S — CID 163032890

IUPAC4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(S(N)(=O)=O)cc3O)C(=O)C12C
InChIInChI=1S/C24H22N2O9S/c1-9-20(30)18(11(3)27)22-19(21(9)31)24(4)16(35-22)8-15(29)17(23(24)32)10(2)26-13-6-5-12(7-14(13)28)36(25,33)34/h5-8,26,28,30-31H,1-4H3,(H2,25,33,34)
InChIKeyKSJKCWYNZWNRMH-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.03
Rot. Bonds4

About 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide

4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide (PubChem CID 163032890) has the molecular formula C24H22N2O9S and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
PubChem CID163032890
Molecular FormulaC24H22N2O9S
Molecular Weight514.51 g/mol
Exact Mass514.10
IUPAC Name4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(S(N)(=O)=O)cc3O)C(=O)C12C
InChIInChI=1S/C24H22N2O9S/c1-9-20(30)18(11(3)27)22-19(21(9)31)24(4)16(35-22)8-15(29)17(23(24)32)10(2)26-13-6-5-12(7-14(13)28)36(25,33)34/h5-8,26,28,30-31H,1-4H3,(H2,25,33,34)
InChIKeyKSJKCWYNZWNRMH-UHFFFAOYSA-N
XLogP2.03
TPSA193.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 163090703
4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid
CID 163093442
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135553
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-[2-(2H-tetrazol-5-yl)ethyl]anilino]ethylidene]dibenzofuran-1,3-dione
CID 163093577
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione
CID 122170124

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide?
The IUPAC name of 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide (CID 163032890) is 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide.
What is the SMILES notation for 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide?
The canonical SMILES for 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(S(N)(=O)=O)cc3O)C(=O)C12C.
What is the InChIKey of 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide?
The InChIKey is KSJKCWYNZWNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O9S/c1-9-20(30)18(11(3)27)22-19(21(9)31)24(4)16(35-22)8-15(29)17(23(24)32)10(2)26-13-6-5-12(7-14(13)28)36(25,33)34/h5-8,26,28,30-31H,1-4H3,(H2,25,33,34).
What are the key properties of 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide?
4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide has a molecular weight of 514.51 g/mol, XLogP of 2.03, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide is sourced from PubChem (CID 163032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).