N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide

C23H26F3N5O2S — CID 90667601

IUPACN-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(NS(C)(=O)=O)c4)c3c2)CC1
InChIInChI=1S/C23H26F3N5O2S/c1-30-6-8-31(9-7-30)19-13-20-21(11-17(23(24,25)26)12-22(20)28-15-19)27-14-16-4-3-5-18(10-16)29-34(2,32)33/h3-5,10-13,15,27,29H,6-9,14H2,1-2H3
InChIKeyUQZKWVVACINLNO-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.99
Rot. Bonds6

About N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide

N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 90667601) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID90667601
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC NameN-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(NS(C)(=O)=O)c4)c3c2)CC1
InChIInChI=1S/C23H26F3N5O2S/c1-30-6-8-31(9-7-30)19-13-20-21(11-17(23(24,25)26)12-22(20)28-15-19)27-14-16-4-3-5-18(10-16)29-34(2,32)33/h3-5,10-13,15,27,29H,6-9,14H2,1-2H3
InChIKeyUQZKWVVACINLNO-UHFFFAOYSA-N
XLogP3.99
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide (CID 90667601) is N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(NS(C)(=O)=O)c4)c3c2)CC1.
What is the InChIKey of N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is UQZKWVVACINLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-30-6-8-31(9-7-30)19-13-20-21(11-17(23(24,25)26)12-22(20)28-15-19)27-14-16-4-3-5-18(10-16)29-34(2,32)33/h3-5,10-13,15,27,29H,6-9,14H2,1-2H3.
What are the key properties of N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide?
N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 493.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90667601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).