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

C31H37N5O2S — CID 23632192

IUPACN-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCC(c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H37N5O2S/c1-23(29-33-28-13-9-8-12-27(28)30(34-29)32-22-24-10-6-5-7-11-24)35-18-20-36(21-19-35)39(37,38)26-16-14-25(15-17-26)31(2,3)4/h5-17,23H,18-22H2,1-4H3,(H,32,33,34)
InChIKeyRSWDGAFYMLSXIT-UHFFFAOYSA-N
MW543.74 g/mol
LogP5.61
Rot. Bonds7

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

N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632192) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID23632192
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC NameN-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCC(c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H37N5O2S/c1-23(29-33-28-13-9-8-12-27(28)30(34-29)32-22-24-10-6-5-7-11-24)35-18-20-36(21-19-35)39(37,38)26-16-14-25(15-17-26)31(2,3)4/h5-17,23H,18-22H2,1-4H3,(H,32,33,34)
InChIKeyRSWDGAFYMLSXIT-UHFFFAOYSA-N
XLogP5.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.61
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-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046694
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-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
CID 98046839
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632258
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632121
2-[(1R)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753657
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753658

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632192) is N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CC(c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is RSWDGAFYMLSXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-23(29-33-28-13-9-8-12-27(28)30(34-29)32-22-24-10-6-5-7-11-24)35-18-20-36(21-19-35)39(37,38)26-16-14-25(15-17-26)31(2,3)4/h5-17,23H,18-22H2,1-4H3,(H,32,33,34).
What are the key properties of N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 543.74 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).