2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid

C19H16ClNO6S — CID 168569728

IUPAC2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C19H16ClNO6S/c1-26-17(22)10-15(19(25)27-2)21-12-5-8-16(14(9-12)18(23)24)28-13-6-3-11(20)4-7-13/h3-10,21H,1-2H3,(H,23,24)/b15-10+
InChIKeyKRKLZTFQFZQRDK-XNTDXEJSSA-N
MW421.86 g/mol
LogP3.83
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid

2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid (PubChem CID 168569728) has the molecular formula C19H16ClNO6S and a molecular weight of 421.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
PubChem CID168569728
Molecular FormulaC19H16ClNO6S
Molecular Weight421.86 g/mol
Exact Mass421.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C19H16ClNO6S/c1-26-17(22)10-15(19(25)27-2)21-12-5-8-16(14(9-12)18(23)24)28-13-6-3-11(20)4-7-13/h3-10,21H,1-2H3,(H,23,24)/b15-10+
InChIKeyKRKLZTFQFZQRDK-XNTDXEJSSA-N
XLogP3.83
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid with MolForge

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Related Compounds

dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate
CID 168570386
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
CID 168568121

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid (CID 168569728) is 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid is COC(=O)/C=C(/Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1)C(=O)OC.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid?
The InChIKey is KRKLZTFQFZQRDK-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H16ClNO6S/c1-26-17(22)10-15(19(25)27-2)21-12-5-8-16(14(9-12)18(23)24)28-13-6-3-11(20)4-7-13/h3-10,21H,1-2H3,(H,23,24)/b15-10+.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid?
2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid has a molecular weight of 421.86 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 168569728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).