N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C27H28BrN5O2S — CID 98046694

IUPACN-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESC[C@@H](c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C27H28BrN5O2S/c1-20(32-15-17-33(18-16-32)36(34,35)23-13-11-22(28)12-14-23)26-30-25-10-6-5-9-24(25)27(31-26)29-19-21-7-3-2-4-8-21/h2-14,20H,15-19H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyOZYLCWDRPWLPIX-FQEVSTJZSA-N
MW566.53 g/mol
LogP5.07
Rot. Bonds7

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

N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 98046694) has the molecular formula C27H28BrN5O2S and a molecular weight of 566.53 g/mol. Its IUPAC name is N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID98046694
Molecular FormulaC27H28BrN5O2S
Molecular Weight566.53 g/mol
Exact Mass565.11
IUPAC NameN-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESC[C@@H](c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C27H28BrN5O2S/c1-20(32-15-17-33(18-16-32)36(34,35)23-13-11-22(28)12-14-23)26-30-25-10-6-5-9-24(25)27(31-26)29-19-21-7-3-2-4-8-21/h2-14,20H,15-19H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyOZYLCWDRPWLPIX-FQEVSTJZSA-N
XLogP5.07
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046695
N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632192
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632164
N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632220
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632258
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 98046943
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline
CID 59993213
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 98046694) is N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is C[C@@H](c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is OZYLCWDRPWLPIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28BrN5O2S/c1-20(32-15-17-33(18-16-32)36(34,35)23-13-11-22(28)12-14-23)26-30-25-10-6-5-9-24(25)27(31-26)29-19-21-7-3-2-4-8-21/h2-14,20H,15-19H2,1H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 566.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 98046694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).