3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide

C22H16Cl2N6O3S — CID 59435984

IUPAC3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide
SMILESCn1cc(-c2ccc3nc(Nc4c(Cl)cc(S(N)(=O)=O)cc4Cl)c4cc[nH]c(=O)c4c3c2)cn1
InChIInChI=1S/C22H16Cl2N6O3S/c1-30-10-12(9-27-30)11-2-3-18-15(6-11)19-14(4-5-26-22(19)31)21(28-18)29-20-16(23)7-13(8-17(20)24)34(25,32)33/h2-10H,1H3,(H,26,31)(H,28,29)(H2,25,32,33)
InChIKeyVHKSYBMZJJICRI-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.17
Rot. Bonds4

About 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide

3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide (PubChem CID 59435984) has the molecular formula C22H16Cl2N6O3S and a molecular weight of 515.38 g/mol. Its IUPAC name is 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide
PubChem CID59435984
Molecular FormulaC22H16Cl2N6O3S
Molecular Weight515.38 g/mol
Exact Mass514.04
IUPAC Name3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide
SMILESCn1cc(-c2ccc3nc(Nc4c(Cl)cc(S(N)(=O)=O)cc4Cl)c4cc[nH]c(=O)c4c3c2)cn1
InChIInChI=1S/C22H16Cl2N6O3S/c1-30-10-12(9-27-30)11-2-3-18-15(6-11)19-14(4-5-26-22(19)31)21(28-18)29-20-16(23)7-13(8-17(20)24)34(25,32)33/h2-10H,1H3,(H,26,31)(H,28,29)(H2,25,32,33)
InChIKeyVHKSYBMZJJICRI-UHFFFAOYSA-N
XLogP4.17
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide (CID 59435984) is 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide is Cn1cc(-c2ccc3nc(Nc4c(Cl)cc(S(N)(=O)=O)cc4Cl)c4cc[nH]c(=O)c4c3c2)cn1.
What is the InChIKey of 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide?
The InChIKey is VHKSYBMZJJICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6O3S/c1-30-10-12(9-27-30)11-2-3-18-15(6-11)19-14(4-5-26-22(19)31)21(28-18)29-20-16(23)7-13(8-17(20)24)34(25,32)33/h2-10H,1H3,(H,26,31)(H,28,29)(H2,25,32,33).
What are the key properties of 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide?
3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide has a molecular weight of 515.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[9-(1-methylpyrazol-4-yl)-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59435984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).