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

C31H37N5O3S — CID 23632164

IUPACN-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(NCc4ccccc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H37N5O3S/c1-3-4-22-39-26-14-16-27(17-15-26)40(37,38)36-20-18-35(19-21-36)24(2)30-33-29-13-9-8-12-28(29)31(34-30)32-23-25-10-6-5-7-11-25/h5-17,24H,3-4,18-23H2,1-2H3,(H,32,33,34)
InChIKeyQHJBTSGWRDKIQT-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.49
Rot. Bonds11

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

N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632164) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID23632164
Molecular FormulaC31H37N5O3S
Molecular Weight559.74 g/mol
Exact Mass559.26
IUPAC NameN-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(NCc4ccccc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H37N5O3S/c1-3-4-22-39-26-14-16-27(17-15-26)40(37,38)36-20-18-35(19-21-36)24(2)30-33-29-13-9-8-12-28(29)31(34-30)32-23-25-10-6-5-7-11-25/h5-17,24H,3-4,18-23H2,1-2H3,(H,32,33,34)
InChIKeyQHJBTSGWRDKIQT-UHFFFAOYSA-N
XLogP5.49
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632192
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 98046788
N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632220
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
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
N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632258
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632164) is N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CCCCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(NCc4ccccc4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is QHJBTSGWRDKIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-3-4-22-39-26-14-16-27(17-15-26)40(37,38)36-20-18-35(19-21-36)24(2)30-33-29-13-9-8-12-28(29)31(34-30)32-23-25-10-6-5-7-11-25/h5-17,24H,3-4,18-23H2,1-2H3,(H,32,33,34).
What are the key properties of N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 559.74 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).