N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide

C24H28F3N5O2S — CID 90667597

IUPACN,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(S(=O)(=O)N(C)C)c4)c3c2)CC1
InChIInChI=1S/C24H28F3N5O2S/c1-30(2)35(33,34)20-6-4-5-17(11-20)15-28-22-12-18(24(25,26)27)13-23-21(22)14-19(16-29-23)32-9-7-31(3)8-10-32/h4-6,11-14,16,28H,7-10,15H2,1-3H3
InChIKeyWAEMAPOJKZWSGK-UHFFFAOYSA-N
MW507.58 g/mol
LogP3.87
Rot. Bonds6

About N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide

N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide (PubChem CID 90667597) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide
PubChem CID90667597
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC NameN,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(S(=O)(=O)N(C)C)c4)c3c2)CC1
InChIInChI=1S/C24H28F3N5O2S/c1-30(2)35(33,34)20-6-4-5-17(11-20)15-28-22-12-18(24(25,26)27)13-23-21(22)14-19(16-29-23)32-9-7-31(3)8-10-32/h4-6,11-14,16,28H,7-10,15H2,1-3H3
InChIKeyWAEMAPOJKZWSGK-UHFFFAOYSA-N
XLogP3.87
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide (CID 90667597) is N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(S(=O)(=O)N(C)C)c4)c3c2)CC1.
What is the InChIKey of N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide?
The InChIKey is WAEMAPOJKZWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-30(2)35(33,34)20-6-4-5-17(11-20)15-28-22-12-18(24(25,26)27)13-23-21(22)14-19(16-29-23)32-9-7-31(3)8-10-32/h4-6,11-14,16,28H,7-10,15H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide?
N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide has a molecular weight of 507.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 90667597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).