1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

C33H31BrN2O5S — CID 171390902

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
• PubChem CID: 171390902
• Molecular Formula: C33H31BrN2O5S
• Molecular Weight: 647.59 g/mol
• Exact Mass: 646.11
• IUPAC Name: 1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2)ccc1OCc1ccccc1
• 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
• InChIKey: FPHBAOUQTYLCPW-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).