2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine

C27H28BrN5O2S — CID 98046692

IUPAC2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
SMILESCc1ccc(Nc2nc([C@@H](C)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C27H28BrN5O2S/c1-19-7-11-22(12-8-19)29-27-24-5-3-4-6-25(24)30-26(31-27)20(2)32-15-17-33(18-16-32)36(34,35)23-13-9-21(28)10-14-23/h3-14,20H,15-18H2,1-2H3,(H,29,30,31)/t20-/m1/s1
InChIKeyUXDFOYUBZYLUQG-HXUWFJFHSA-N
MW566.53 g/mol
LogP5.51
Rot. Bonds6

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

2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine (PubChem CID 98046692) has the molecular formula C27H28BrN5O2S and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
PubChem CID98046692
Molecular FormulaC27H28BrN5O2S
Molecular Weight566.53 g/mol
Exact Mass565.11
IUPAC Name2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
SMILESCc1ccc(Nc2nc([C@@H](C)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C27H28BrN5O2S/c1-19-7-11-22(12-8-19)29-27-24-5-3-4-6-25(24)30-26(31-27)20(2)32-15-17-33(18-16-32)36(34,35)23-13-9-21(28)10-14-23/h3-14,20H,15-18H2,1-2H3,(H,29,30,31)/t20-/m1/s1
InChIKeyUXDFOYUBZYLUQG-HXUWFJFHSA-N
XLogP5.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine with MolForge

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Related Compounds

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
N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632121
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905
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-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
CID 23632156
N-benzyl-2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046695
N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046694
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
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
CID 98046839

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine?
The IUPAC name of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine (CID 98046692) is 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine is Cc1ccc(Nc2nc([C@@H](C)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nc3ccccc23)cc1.
What is the InChIKey of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine?
The InChIKey is UXDFOYUBZYLUQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28BrN5O2S/c1-19-7-11-22(12-8-19)29-27-24-5-3-4-6-25(24)30-26(31-27)20(2)32-15-17-33(18-16-32)36(34,35)23-13-9-21(28)10-14-23/h3-14,20H,15-18H2,1-2H3,(H,29,30,31)/t20-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine?
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine has a molecular weight of 566.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 98046692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).