2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine

C29H33N5O3S — CID 23632209

IUPAC2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(Nc4cccc(OC)c4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H33N5O3S/c1-4-22-12-14-25(15-13-22)38(35,36)34-18-16-33(17-19-34)21(2)28-31-27-11-6-5-10-26(27)29(32-28)30-23-8-7-9-24(20-23)37-3/h5-15,20-21H,4,16-19H2,1-3H3,(H,30,31,32)
InChIKeyBCNJELKBIUZGCD-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.01
Rot. Bonds8

About 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine

2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine (PubChem CID 23632209) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
PubChem CID23632209
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(Nc4cccc(OC)c4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H33N5O3S/c1-4-22-12-14-25(15-13-22)38(35,36)34-18-16-33(17-19-34)21(2)28-31-27-11-6-5-10-26(27)29(32-28)30-23-8-7-9-24(20-23)37-3/h5-15,20-21H,4,16-19H2,1-3H3,(H,30,31,32)
InChIKeyBCNJELKBIUZGCD-UHFFFAOYSA-N
XLogP5.01
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753585
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 98046788
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
CID 23632156
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632137
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
CID 98046921
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine (CID 23632209) is 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine is CCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(Nc4cccc(OC)c4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
The InChIKey is BCNJELKBIUZGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-4-22-12-14-25(15-13-22)38(35,36)34-18-16-33(17-19-34)21(2)28-31-27-11-6-5-10-26(27)29(32-28)30-23-8-7-9-24(20-23)37-3/h5-15,20-21H,4,16-19H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine has a molecular weight of 531.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 23632209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).