N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C32H34F3N5O4S — CID 44530951

IUPACN-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(N(Cc2ccc(-c3cnc(NCc4ccccc4)nc3)cc2)S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O2S.C2HF3O2/c1-34-18-16-28(17-19-34)35(38(36,37)29-10-6-3-7-11-29)23-25-12-14-26(15-13-25)27-21-32-30(33-22-27)31-20-24-8-4-2-5-9-24;3-2(4,5)1(6)7/h2-15,21-22,28H,16-20,23H2,1H3,(H,31,32,33);(H,6,7)
InChIKeyIMUOMPLWRJLSLP-UHFFFAOYSA-N
MW641.72 g/mol
LogP5.67
Rot. Bonds9

About N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530951) has the molecular formula C32H34F3N5O4S and a molecular weight of 641.72 g/mol. Its IUPAC name is N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530951
Molecular FormulaC32H34F3N5O4S
Molecular Weight641.72 g/mol
Exact Mass641.23
IUPAC NameN-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(N(Cc2ccc(-c3cnc(NCc4ccccc4)nc3)cc2)S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O2S.C2HF3O2/c1-34-18-16-28(17-19-34)35(38(36,37)29-10-6-3-7-11-29)23-25-12-14-26(15-13-25)27-21-32-30(33-22-27)31-20-24-8-4-2-5-9-24;3-2(4,5)1(6)7/h2-15,21-22,28H,16-20,23H2,1H3,(H,31,32,33);(H,6,7)
InChIKeyIMUOMPLWRJLSLP-UHFFFAOYSA-N
XLogP5.67
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44530951) is N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CN1CCC(N(Cc2ccc(-c3cnc(NCc4ccccc4)nc3)cc2)S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IMUOMPLWRJLSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S.C2HF3O2/c1-34-18-16-28(17-19-34)35(38(36,37)29-10-6-3-7-11-29)23-25-12-14-26(15-13-25)27-21-32-30(33-22-27)31-20-24-8-4-2-5-9-24;3-2(4,5)1(6)7/h2-15,21-22,28H,16-20,23H2,1H3,(H,31,32,33);(H,6,7).
What are the key properties of N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 641.72 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).