N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C34H39ClF3N5O4S2 — CID 44536389

About N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44536389) has the molecular formula C34H39ClF3N5O4S2 and a molecular weight of 738.30 g/mol. Its IUPAC name is N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536389
• Molecular Formula: C34H39ClF3N5O4S2
• Molecular Weight: 738.30 g/mol
• Exact Mass: 737.21
• IUPAC Name: N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)S(=O)(=O)c2ccccc2Cl)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38ClN5O2S2.C2HF3O2/c1-36-18-20-37(21-19-36)16-7-17-38(42(39,40)31-11-6-5-10-30(31)33)24-29-25-41-32(35-29)28-14-12-27(13-15-28)23-34-22-26-8-3-2-4-9-26;3-2(4,5)1(6)7/h2-6,8-15,25,34H,7,16-24H2,1H3;(H,6,7)
• InChIKey: GXXDXTVFHSLRBY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.30
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44536389) is N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)S(=O)(=O)c2ccccc2Cl)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is GXXDXTVFHSLRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O2S2.C2HF3O2/c1-36-18-20-37(21-19-36)16-7-17-38(42(39,40)31-11-6-5-10-30(31)33)24-29-25-41-32(35-29)28-14-12-27(13-15-28)23-34-22-26-8-3-2-4-9-26;3-2(4,5)1(6)7/h2-6,8-15,25,34H,7,16-24H2,1H3;(H,6,7).

What are the key properties of N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 738.30 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).