About 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 171390902) has the molecular formula C33H31BrN2O5S
and a molecular weight of 647.59 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one |
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| PubChem CID | 171390902 |
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| Molecular Formula | C33H31BrN2O5S |
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| Molecular Weight | 647.59 g/mol |
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| Exact Mass | 646.11 |
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| IUPAC Name | 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one |
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| SMILES | COc1cc(C=CC(=O)c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2)ccc1OCc1ccccc1 |
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| InChI | InChI=1S/C33H31BrN2O5S/c1-40-33-23-25(8-18-32(33)41-24-26-5-3-2-4-6-26)7-17-31(37)27-9-13-29(14-10-27)35-19-21-36(22-20-35)42(38,39)30-15-11-28(34)12-16-30/h2-18,23H,19-22,24H2,1H3 |
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| InChIKey | FPHBAOUQTYLCPW-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 76.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.59 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 171390902) is 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is FPHBAOUQTYLCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN2O5S/c1-40-33-23-25(8-18-32(33)41-24-26-5-3-2-4-6-26)7-17-31(37)27-9-13-29(14-10-27)35-19-21-36(22-20-35)42(38,39)30-15-11-28(34)12-16-30/h2-18,23H,19-22,24H2,1H3.
What are the key properties of 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 647.59 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 171390902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).