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

C24H22Cl2FN5O3S — CID 59436016

IUPAC3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=c1[nH]ccc2c(Nc3c(Cl)cc(S(=O)(=O)NCCN4CCCC4)cc3Cl)nc3ccc(F)cc3c12
InChIInChI=1S/C24H22Cl2FN5O3S/c25-18-12-15(36(34,35)29-7-10-32-8-1-2-9-32)13-19(26)22(18)31-23-16-5-6-28-24(33)21(16)17-11-14(27)3-4-20(17)30-23/h3-6,11-13,29H,1-2,7-10H2,(H,28,33)(H,30,31)
InChIKeyCPQPNCPNCFNNIB-UHFFFAOYSA-N
MW550.44 g/mol
LogP4.64
Rot. Bonds7

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

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 59436016) has the molecular formula C24H22Cl2FN5O3S and a molecular weight of 550.44 g/mol. Its IUPAC name is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID59436016
Molecular FormulaC24H22Cl2FN5O3S
Molecular Weight550.44 g/mol
Exact Mass549.08
IUPAC Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=c1[nH]ccc2c(Nc3c(Cl)cc(S(=O)(=O)NCCN4CCCC4)cc3Cl)nc3ccc(F)cc3c12
InChIInChI=1S/C24H22Cl2FN5O3S/c25-18-12-15(36(34,35)29-7-10-32-8-1-2-9-32)13-19(26)22(18)31-23-16-5-6-28-24(33)21(16)17-11-14(27)3-4-20(17)30-23/h3-6,11-13,29H,1-2,7-10H2,(H,28,33)(H,30,31)
InChIKeyCPQPNCPNCFNNIB-UHFFFAOYSA-N
XLogP4.64
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 54.64
H-Bond Donors ≤ 53
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-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 59436016) is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=c1[nH]ccc2c(Nc3c(Cl)cc(S(=O)(=O)NCCN4CCCC4)cc3Cl)nc3ccc(F)cc3c12.
What is the InChIKey of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is CPQPNCPNCFNNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O3S/c25-18-12-15(36(34,35)29-7-10-32-8-1-2-9-32)13-19(26)22(18)31-23-16-5-6-28-24(33)21(16)17-11-14(27)3-4-20(17)30-23/h3-6,11-13,29H,1-2,7-10H2,(H,28,33)(H,30,31).
What are the key properties of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 550.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 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-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59436016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).