5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C26H22FN5O3S — CID 25226028

IUPAC5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C26H22FN5O3S/c1-15-10-16(2)23(36(34,35)30-14-17-4-3-8-28-13-17)12-22(15)32-25-19-7-9-29-26(33)24(19)20-11-18(27)5-6-21(20)31-25/h3-13,30H,14H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyNNCOTPZDTBAPEH-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.45
Rot. Bonds6

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

5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 25226028) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID25226028
Molecular FormulaC26H22FN5O3S
Molecular Weight503.56 g/mol
Exact Mass503.14
IUPAC Name5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C26H22FN5O3S/c1-15-10-16(2)23(36(34,35)30-14-17-4-3-8-28-13-17)12-22(15)32-25-19-7-9-29-26(33)24(19)20-11-18(27)5-6-21(20)31-25/h3-13,30H,14H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyNNCOTPZDTBAPEH-UHFFFAOYSA-N
XLogP4.45
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.45
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 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 25226028) is 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12.
What is the InChIKey of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is NNCOTPZDTBAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c1-15-10-16(2)23(36(34,35)30-14-17-4-3-8-28-13-17)12-22(15)32-25-19-7-9-29-26(33)24(19)20-11-18(27)5-6-21(20)31-25/h3-13,30H,14H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 503.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 25226028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).