2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

C18H17N3O6S — CID 73173469

IUPAC2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESCC(Nc1c(Nc2ccc(O)c(S(N)(=O)=O)c2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C18H17N3O6S/c1-9(10-3-2-4-12(22)7-10)20-15-16(18(25)17(15)24)21-11-5-6-13(23)14(8-11)28(19,26)27/h2-9,20-23H,1H3,(H2,19,26,27)
InChIKeyFUDISYOINDBUKW-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.26
Rot. Bonds6

About 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (PubChem CID 73173469) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
PubChem CID73173469
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESCC(Nc1c(Nc2ccc(O)c(S(N)(=O)=O)c2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C18H17N3O6S/c1-9(10-3-2-4-12(22)7-10)20-15-16(18(25)17(15)24)21-11-5-6-13(23)14(8-11)28(19,26)27/h2-9,20-23H,1H3,(H2,19,26,27)
InChIKeyFUDISYOINDBUKW-UHFFFAOYSA-N
XLogP1.26
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 11997156
3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 11997310
3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 135458337
1-hydroxy-3-[1-[3-(sulfamoylamino)anilino]ethyl]benzene
CID 43742050
2-fluoro-4-[1-(3-hydroxyphenyl)ethylamino]phenol
CID 64793713
3-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597330
N-[3-[1-(3-hydroxyphenyl)ethylamino]phenyl]methanesulfonamide
CID 43109245
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 11949884
N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide
CID 11950223
3-[1-(4-methylsulfanylanilino)ethyl]phenol
CID 43192285
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The IUPAC name of 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (CID 73173469) is 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is CC(Nc1c(Nc2ccc(O)c(S(N)(=O)=O)c2)c(=O)c1=O)c1cccc(O)c1.
What is the InChIKey of 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The InChIKey is FUDISYOINDBUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-9(10-3-2-4-12(22)7-10)20-15-16(18(25)17(15)24)21-11-5-6-13(23)14(8-11)28(19,26)27/h2-9,20-23H,1H3,(H2,19,26,27).
What are the key properties of 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 1.26, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 73173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).