[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone

C29H28FN3O4S — CID 42789169

IUPAC[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C29H28FN3O4S/c1-21-27(20-28(22-7-6-10-25(19-22)37-2)33(21)24-8-4-3-5-9-24)29(34)31-15-17-32(18-16-31)38(35,36)26-13-11-23(30)12-14-26/h3-14,19-20H,15-18H2,1-2H3
InChIKeyCMVWXPILCLGNCD-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.75
Rot. Bonds6

About [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone (PubChem CID 42789169) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
PubChem CID42789169
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C29H28FN3O4S/c1-21-27(20-28(22-7-6-10-25(19-22)37-2)33(21)24-8-4-3-5-9-24)29(34)31-15-17-32(18-16-31)38(35,36)26-13-11-23(30)12-14-26/h3-14,19-20H,15-18H2,1-2H3
InChIKeyCMVWXPILCLGNCD-UHFFFAOYSA-N
XLogP4.75
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone (CID 42789169) is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)n2-c2ccccc2)c1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
The InChIKey is CMVWXPILCLGNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-21-27(20-28(22-7-6-10-25(19-22)37-2)33(21)24-8-4-3-5-9-24)29(34)31-15-17-32(18-16-31)38(35,36)26-13-11-23(30)12-14-26/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone has a molecular weight of 533.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone is sourced from PubChem (CID 42789169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).