N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide

C30H26F3N5O3S — CID 46191758

IUPACN-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1
InChIInChI=1S/C30H26F3N5O3S/c1-42(40,41)36-22-6-2-19(3-7-22)20-4-9-26-24(16-20)29-21(18-35-26)5-11-28(39)38(29)23-8-10-27(25(17-23)30(31,32)33)37-14-12-34-13-15-37/h2-11,16-18,34,36H,12-15H2,1H3
InChIKeyLETHISNIFGITRE-UHFFFAOYSA-N
MW593.63 g/mol
LogP5.01
Rot. Bonds5

About N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide

N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide (PubChem CID 46191758) has the molecular formula C30H26F3N5O3S and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
PubChem CID46191758
Molecular FormulaC30H26F3N5O3S
Molecular Weight593.63 g/mol
Exact Mass593.17
IUPAC NameN-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1
InChIInChI=1S/C30H26F3N5O3S/c1-42(40,41)36-22-6-2-19(3-7-22)20-4-9-26-24(16-20)29-21(18-35-26)5-11-28(39)38(29)23-8-10-27(25(17-23)30(31,32)33)37-14-12-34-13-15-37/h2-11,16-18,34,36H,12-15H2,1H3
InChIKeyLETHISNIFGITRE-UHFFFAOYSA-N
XLogP5.01
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide (CID 46191758) is N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1.
What is the InChIKey of N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The InChIKey is LETHISNIFGITRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3S/c1-42(40,41)36-22-6-2-19(3-7-22)20-4-9-26-24(16-20)29-21(18-35-26)5-11-28(39)38(29)23-8-10-27(25(17-23)30(31,32)33)37-14-12-34-13-15-37/h2-11,16-18,34,36H,12-15H2,1H3.
What are the key properties of N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide has a molecular weight of 593.63 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46191758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).