2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine

C30H35N5O2S — CID 23632260

IUPAC2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(Nc4ccccc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C30H35N5O2S/c1-3-4-10-24-15-17-26(18-16-24)38(36,37)35-21-19-34(20-22-35)23(2)29-32-28-14-9-8-13-27(28)30(33-29)31-25-11-6-5-7-12-25/h5-9,11-18,23H,3-4,10,19-22H2,1-2H3,(H,31,32,33)
InChIKeyRUOHVZZFTPNKLW-UHFFFAOYSA-N
MW529.71 g/mol
LogP5.78
Rot. Bonds9

About 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine

2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine (PubChem CID 23632260) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine.

Molecular Properties

Compound Name2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
PubChem CID23632260
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(Nc4ccccc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C30H35N5O2S/c1-3-4-10-24-15-17-26(18-16-24)38(36,37)35-21-19-34(20-22-35)23(2)29-32-28-14-9-8-13-27(28)30(33-29)31-25-11-6-5-7-12-25/h5-9,11-18,23H,3-4,10,19-22H2,1-2H3,(H,31,32,33)
InChIKeyRUOHVZZFTPNKLW-UHFFFAOYSA-N
XLogP5.78
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
CID 98046921
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 23632209
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 98046788
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
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632164
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
CID 23632156
N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632121

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine?
The IUPAC name of 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine (CID 23632260) is 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine.
What is the SMILES notation for 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine?
The canonical SMILES for 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine is CCCCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(Nc4ccccc4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine?
The InChIKey is RUOHVZZFTPNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-3-4-10-24-15-17-26(18-16-24)38(36,37)35-21-19-34(20-22-35)23(2)29-32-28-14-9-8-13-27(28)30(33-29)31-25-11-6-5-7-12-25/h5-9,11-18,23H,3-4,10,19-22H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine?
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine has a molecular weight of 529.71 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine is sourced from PubChem (CID 23632260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).