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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Related Compounds

1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
Bmx-IN-1
CID 71576693
4-phenyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9889681
1-(4-(4-(cyclopropanecarbonyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780811
1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780813
QL-Xii-03
CID 73776206
Losulazine
CID 54750
Quinolinium, 6-amino-1-methyl-4-((4-(3-((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)-3-oxo-1-propenyl)phenyl)amino)-, 4-methylbenzenesulfonic acid (1:2)
CID 6444879
Quinolinium, 1-methyl-4-((4-(3-((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)3-oxo-1-propenyl)phenyl)amino)-, dibromide
CID 6446960
N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide
CID 76871930
N-(2-methyl-5-(3-(N-methylmethan-3-ylsulfonamido)benzamido)phenyl)quinoline-6-carboxamide
CID 44561800
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
CID 3264448

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).