N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C28H28F3N5O2S — CID 23632121

IUPACN-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCc1ccc(Nc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C28H28F3N5O2S/c1-19-7-11-22(12-8-19)32-27-24-5-3-4-6-25(24)33-26(34-27)20(2)35-15-17-36(18-16-35)39(37,38)23-13-9-21(10-14-23)28(29,30)31/h3-14,20H,15-18H2,1-2H3,(H,32,33,34)
InChIKeyUHZHDLBYUFRRIT-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.77
Rot. Bonds6

About N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632121) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID23632121
Molecular FormulaC28H28F3N5O2S
Molecular Weight555.63 g/mol
Exact Mass555.19
IUPAC NameN-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCc1ccc(Nc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C28H28F3N5O2S/c1-19-7-11-22(12-8-19)32-27-24-5-3-4-6-25(24)33-26(34-27)20(2)35-15-17-36(18-16-35)39(37,38)23-13-9-21(10-14-23)28(29,30)31/h3-14,20H,15-18H2,1-2H3,(H,32,33,34)
InChIKeyUHZHDLBYUFRRIT-UHFFFAOYSA-N
XLogP5.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905
N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046740
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
N-(3-methoxyphenyl)-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753585
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
CID 98046839
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
CID 23632156
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
N-cyclohexyl-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 97170106

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632121) is N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is Cc1ccc(Nc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc3ccccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is UHZHDLBYUFRRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-19-7-11-22(12-8-19)32-27-24-5-3-4-6-25(24)33-26(34-27)20(2)35-15-17-36(18-16-35)39(37,38)23-13-9-21(10-14-23)28(29,30)31/h3-14,20H,15-18H2,1-2H3,(H,32,33,34).
What are the key properties of N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 555.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).