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

C21H17Cl2FN4O4S — CID 25226201

IUPAC3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
SMILESC[C@@H](O)CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C21H17Cl2FN4O4S/c1-10(29)9-26-33(31,32)12-7-15(22)19(16(23)8-12)28-20-13-4-5-25-21(30)18(13)14-6-11(24)2-3-17(14)27-20/h2-8,10,26,29H,9H2,1H3,(H,25,30)(H,27,28)/t10-/m1/s1
InChIKeyCIIVMVXPDHGMHS-SNVBAGLBSA-N
MW511.36 g/mol
LogP3.92
Rot. Bonds6

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

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide (PubChem CID 25226201) has the molecular formula C21H17Cl2FN4O4S and a molecular weight of 511.36 g/mol. Its IUPAC name is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
PubChem CID25226201
Molecular FormulaC21H17Cl2FN4O4S
Molecular Weight511.36 g/mol
Exact Mass510.03
IUPAC Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
SMILESC[C@@H](O)CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C21H17Cl2FN4O4S/c1-10(29)9-26-33(31,32)12-7-15(22)19(16(23)8-12)28-20-13-4-5-25-21(30)18(13)14-6-11(24)2-3-17(14)27-20/h2-8,10,26,29H,9H2,1H3,(H,25,30)(H,27,28)/t10-/m1/s1
InChIKeyCIIVMVXPDHGMHS-SNVBAGLBSA-N
XLogP3.92
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide (CID 25226201) is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide is C[C@@H](O)CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide?
The InChIKey is CIIVMVXPDHGMHS-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O4S/c1-10(29)9-26-33(31,32)12-7-15(22)19(16(23)8-12)28-20-13-4-5-25-21(30)18(13)14-6-11(24)2-3-17(14)27-20/h2-8,10,26,29H,9H2,1H3,(H,25,30)(H,27,28)/t10-/m1/s1.
What are the key properties of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide?
3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide has a molecular weight of 511.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 25226201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).