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

C25H29BrN4O3S — CID 59993213

IUPAC2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline
SMILESCC(c1nc(OC2CCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H29BrN4O3S/c1-18(29-14-16-30(17-15-29)34(31,32)21-12-10-19(26)11-13-21)24-27-23-9-5-4-8-22(23)25(28-24)33-20-6-2-3-7-20/h4-5,8-13,18,20H,2-3,6-7,14-17H2,1H3
InChIKeyDEMYVRPLKIGCDP-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.78
Rot. Bonds6

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

2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline (PubChem CID 59993213) has the molecular formula C25H29BrN4O3S and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline.

Molecular Properties

Compound Name2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline
PubChem CID59993213
Molecular FormulaC25H29BrN4O3S
Molecular Weight545.50 g/mol
Exact Mass544.11
IUPAC Name2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline
SMILESCC(c1nc(OC2CCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H29BrN4O3S/c1-18(29-14-16-30(17-15-29)34(31,32)21-12-10-19(26)11-13-21)24-27-23-9-5-4-8-22(23)25(28-24)33-20-6-2-3-7-20/h4-5,8-13,18,20H,2-3,6-7,14-17H2,1H3
InChIKeyDEMYVRPLKIGCDP-UHFFFAOYSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 98046929
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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline?
The IUPAC name of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline (CID 59993213) is 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline.
What is the SMILES notation for 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline?
The canonical SMILES for 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline is CC(c1nc(OC2CCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline?
The InChIKey is DEMYVRPLKIGCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3S/c1-18(29-14-16-30(17-15-29)34(31,32)21-12-10-19(26)11-13-21)24-27-23-9-5-4-8-22(23)25(28-24)33-20-6-2-3-7-20/h4-5,8-13,18,20H,2-3,6-7,14-17H2,1H3.
What are the key properties of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline?
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline has a molecular weight of 545.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline is sourced from PubChem (CID 59993213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).