2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid

C21H18ClNO10S2 — CID 168539760

IUPAC2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(C=Cc3ccc(Cl)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(=O)O1
InChIInChI=1S/C21H18ClNO10S2/c1-21(2)32-19(24)16(20(25)33-21)11-23-15-8-6-13(18(10-15)35(29,30)31)4-3-12-5-7-14(22)9-17(12)34(26,27)28/h3-11,23H,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeySDUFEJDHKUPXPN-UHFFFAOYSA-N
MW543.96 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid

2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid (PubChem CID 168539760) has the molecular formula C21H18ClNO10S2 and a molecular weight of 543.96 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid
PubChem CID168539760
Molecular FormulaC21H18ClNO10S2
Molecular Weight543.96 g/mol
Exact Mass543.01
IUPAC Name2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(C=Cc3ccc(Cl)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(=O)O1
InChIInChI=1S/C21H18ClNO10S2/c1-21(2)32-19(24)16(20(25)33-21)11-23-15-8-6-13(18(10-15)35(29,30)31)4-3-12-5-7-14(22)9-17(12)34(26,27)28/h3-11,23H,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeySDUFEJDHKUPXPN-UHFFFAOYSA-N
XLogP3.14
TPSA173.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.96
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid 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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
CID 168540910
5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168639609
2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
CID 168568121
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
CID 164910229
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
CID 168537998
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid?
The IUPAC name of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid (CID 168539760) is 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid?
The canonical SMILES for 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid is CC1(C)OC(=O)C(=CNc2ccc(C=Cc3ccc(Cl)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(=O)O1.
What is the InChIKey of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid?
The InChIKey is SDUFEJDHKUPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO10S2/c1-21(2)32-19(24)16(20(25)33-21)11-23-15-8-6-13(18(10-15)35(29,30)31)4-3-12-5-7-14(22)9-17(12)34(26,27)28/h3-11,23H,1-2H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid?
2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid has a molecular weight of 543.96 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid is sourced from PubChem (CID 168539760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).