2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline

C26H31BrN4O3S — CID 98046929

IUPAC2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
SMILESC[C@@H](c1nc(OC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H31BrN4O3S/c1-19(30-15-17-31(18-16-30)35(32,33)22-13-11-20(27)12-14-22)25-28-24-10-6-5-9-23(24)26(29-25)34-21-7-3-2-4-8-21/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3/t19-/m0/s1
InChIKeyPIDIQWQGCHSSHC-IBGZPJMESA-N
MW559.53 g/mol
LogP5.17
Rot. Bonds6

About 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline

2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline (PubChem CID 98046929) has the molecular formula C26H31BrN4O3S and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
PubChem CID98046929
Molecular FormulaC26H31BrN4O3S
Molecular Weight559.53 g/mol
Exact Mass558.13
IUPAC Name2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
SMILESC[C@@H](c1nc(OC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H31BrN4O3S/c1-19(30-15-17-31(18-16-30)35(32,33)22-13-11-20(27)12-14-22)25-28-24-10-6-5-9-23(24)26(29-25)34-21-7-3-2-4-8-21/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3/t19-/m0/s1
InChIKeyPIDIQWQGCHSSHC-IBGZPJMESA-N
XLogP5.17
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline
CID 59993213
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
4-cyclohexyloxy-2-[(1S)-1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
CID 92753659
4-cyclohexyloxy-2-[(1S)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
CID 92753661
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 98046943
N-cyclohexyl-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 97170106
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-cyclohexylquinazolin-4-amine
CID 23632158
N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753646
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
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-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
The IUPAC name of 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline (CID 98046929) is 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline.
What is the SMILES notation for 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
The canonical SMILES for 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline is C[C@@H](c1nc(OC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
The InChIKey is PIDIQWQGCHSSHC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31BrN4O3S/c1-19(30-15-17-31(18-16-30)35(32,33)22-13-11-20(27)12-14-22)25-28-24-10-6-5-9-23(24)26(29-25)34-21-7-3-2-4-8-21/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline has a molecular weight of 559.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline is sourced from PubChem (CID 98046929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).