N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

C31H36F6N6O6S — CID 162022205

IUPACN-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(c2nc(NCC3CCC(CNS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35F3N6O4S.C2HF3O2/c1-20(39)37-14-16-38(17-15-37)27-25-4-2-3-5-26(25)35-28(36-27)33-18-21-6-8-22(9-7-21)19-34-43(40,41)24-12-10-23(11-13-24)42-29(30,31)32;3-2(4,5)1(6)7/h2-5,10-13,21-22,34H,6-9,14-19H2,1H3,(H,33,35,36);(H,6,7)
InChIKeySFYJMEMPLOZKIU-UHFFFAOYSA-N
MW734.72 g/mol
LogP5.03
Rot. Bonds9

About N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162022205) has the molecular formula C31H36F6N6O6S and a molecular weight of 734.72 g/mol. Its IUPAC name is N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID162022205
Molecular FormulaC31H36F6N6O6S
Molecular Weight734.72 g/mol
Exact Mass734.23
IUPAC NameN-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(c2nc(NCC3CCC(CNS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35F3N6O4S.C2HF3O2/c1-20(39)37-14-16-38(17-15-37)27-25-4-2-3-5-26(25)35-28(36-27)33-18-21-6-8-22(9-7-21)19-34-43(40,41)24-12-10-23(11-13-24)42-29(30,31)32;3-2(4,5)1(6)7/h2-5,10-13,21-22,34H,6-9,14-19H2,1H3,(H,33,35,36);(H,6,7)
InChIKeySFYJMEMPLOZKIU-UHFFFAOYSA-N
XLogP5.03
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.72
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 162022205) is N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCN(c2nc(NCC3CCC(CNS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SFYJMEMPLOZKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O4S.C2HF3O2/c1-20(39)37-14-16-38(17-15-37)27-25-4-2-3-5-26(25)35-28(36-27)33-18-21-6-8-22(9-7-21)19-34-43(40,41)24-12-10-23(11-13-24)42-29(30,31)32;3-2(4,5)1(6)7/h2-5,10-13,21-22,34H,6-9,14-19H2,1H3,(H,33,35,36);(H,6,7).
What are the key properties of N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 734.72 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(4-acetylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162022205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).