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

C31H37N5O4S — CID 98046788

IUPAC2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(Nc4cccc(OC)c4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H37N5O4S/c1-4-5-21-40-25-13-15-27(16-14-25)41(37,38)36-19-17-35(18-20-36)23(2)30-33-29-12-7-6-11-28(29)31(34-30)32-24-9-8-10-26(22-24)39-3/h6-16,22-23H,4-5,17-21H2,1-3H3,(H,32,33,34)/t23-/m0/s1
InChIKeyGMAFRWSXGUUVOL-QHCPKHFHSA-N
MW575.74 g/mol
LogP5.63
Rot. Bonds11

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

2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine (PubChem CID 98046788) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
PubChem CID98046788
Molecular FormulaC31H37N5O4S
Molecular Weight575.74 g/mol
Exact Mass575.26
IUPAC Name2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(Nc4cccc(OC)c4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H37N5O4S/c1-4-5-21-40-25-13-15-27(16-14-25)41(37,38)36-19-17-35(18-20-36)23(2)30-33-29-12-7-6-11-28(29)31(34-30)32-24-9-8-10-26(22-24)39-3/h6-16,22-23H,4-5,17-21H2,1-3H3,(H,32,33,34)/t23-/m0/s1
InChIKeyGMAFRWSXGUUVOL-QHCPKHFHSA-N
XLogP5.63
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 23632209
N-(3-methoxyphenyl)-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753585
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632164
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
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
CID 98046921
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632137
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine (CID 98046788) is 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine is CCCCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(Nc4cccc(OC)c4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
The InChIKey is GMAFRWSXGUUVOL-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-4-5-21-40-25-13-15-27(16-14-25)41(37,38)36-19-17-35(18-20-36)23(2)30-33-29-12-7-6-11-28(29)31(34-30)32-24-9-8-10-26(22-24)39-3/h6-16,22-23H,4-5,17-21H2,1-3H3,(H,32,33,34)/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine?
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine has a molecular weight of 575.74 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 98046788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).