3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid

C18H14Cl2N2O7S — CID 168568199

IUPAC3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)/C=C(/Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12)C(=O)OC
InChIInChI=1S/C18H14Cl2N2O7S/c1-28-15(23)7-13(18(24)29-2)21-12-5-8(19)3-10-11-4-9(20)6-14(30(25,26)27)17(11)22-16(10)12/h3-7,21-22H,1-2H3,(H,25,26,27)/b13-7+
InChIKeySHRPFUJDVSSCRB-NTUHNPAUSA-N
MW473.29 g/mol
LogP3.52
Rot. Bonds5

About 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid (PubChem CID 168568199) has the molecular formula C18H14Cl2N2O7S and a molecular weight of 473.29 g/mol. Its IUPAC name is 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid
PubChem CID168568199
Molecular FormulaC18H14Cl2N2O7S
Molecular Weight473.29 g/mol
Exact Mass471.99
IUPAC Name3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)/C=C(/Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12)C(=O)OC
InChIInChI=1S/C18H14Cl2N2O7S/c1-28-15(23)7-13(18(24)29-2)21-12-5-8(19)3-10-11-4-9(20)6-14(30(25,26)27)17(11)22-16(10)12/h3-7,21-22H,1-2H3,(H,25,26,27)/b13-7+
InChIKeySHRPFUJDVSSCRB-NTUHNPAUSA-N
XLogP3.52
TPSA134.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid (CID 168568199) is 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid is COC(=O)/C=C(/Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12)C(=O)OC.
What is the InChIKey of 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid?
The InChIKey is SHRPFUJDVSSCRB-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H14Cl2N2O7S/c1-28-15(23)7-13(18(24)29-2)21-12-5-8(19)3-10-11-4-9(20)6-14(30(25,26)27)17(11)22-16(10)12/h3-7,21-22H,1-2H3,(H,25,26,27)/b13-7+.
What are the key properties of 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid has a molecular weight of 473.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168568199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).