2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline

C25H30BrN5O2S — CID 98046943

IUPAC2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
SMILESC[C@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H30BrN5O2S/c1-19(29-15-17-31(18-16-29)34(32,33)21-11-9-20(26)10-12-21)24-27-23-8-4-3-7-22(23)25(28-24)30-13-5-2-6-14-30/h3-4,7-12,19H,2,5-6,13-18H2,1H3/t19-/m1/s1
InChIKeyTWWQOEIHACPDFQ-LJQANCHMSA-N
MW544.52 g/mol
LogP4.45
Rot. Bonds5

About 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline

2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline (PubChem CID 98046943) has the molecular formula C25H30BrN5O2S and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
PubChem CID98046943
Molecular FormulaC25H30BrN5O2S
Molecular Weight544.52 g/mol
Exact Mass543.13
IUPAC Name2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
SMILESC[C@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H30BrN5O2S/c1-19(29-15-17-31(18-16-29)34(32,33)21-11-9-20(26)10-12-21)24-27-23-8-4-3-7-22(23)25(28-24)30-13-5-2-6-14-30/h3-4,7-12,19H,2,5-6,13-18H2,1H3/t19-/m1/s1
InChIKeyTWWQOEIHACPDFQ-LJQANCHMSA-N
XLogP4.45
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 59993462
2-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 92753675
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
CID 59993146
4-[2-[(1S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]morpholine
CID 92753690
2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 98046929
4-[2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]morpholine
CID 23632318
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclopentyloxyquinazoline
CID 59993213
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
[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol
CID 59993435
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846053

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline?
The IUPAC name of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline (CID 98046943) is 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline.
What is the SMILES notation for 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline?
The canonical SMILES for 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline is C[C@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline?
The InChIKey is TWWQOEIHACPDFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30BrN5O2S/c1-19(29-15-17-31(18-16-29)34(32,33)21-11-9-20(26)10-12-21)24-27-23-8-4-3-7-22(23)25(28-24)30-13-5-2-6-14-30/h3-4,7-12,19H,2,5-6,13-18H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline?
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline has a molecular weight of 544.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline is sourced from PubChem (CID 98046943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).