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

C30H31N3O4S — CID 42789170

IUPAC[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C30H31N3O4S/c1-22-12-14-27(15-13-22)38(35,36)32-18-16-31(17-19-32)30(34)28-21-29(24-8-7-11-26(20-24)37-3)33(23(28)2)25-9-5-4-6-10-25/h4-15,20-21H,16-19H2,1-3H3
InChIKeyAYKAAQHQOPMXNL-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.92
Rot. Bonds6

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

[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 42789170) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID42789170
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C30H31N3O4S/c1-22-12-14-27(15-13-22)38(35,36)32-18-16-31(17-19-32)30(34)28-21-29(24-8-7-11-26(20-24)37-3)33(23(28)2)25-9-5-4-6-10-25/h4-15,20-21H,16-19H2,1-3H3
InChIKeyAYKAAQHQOPMXNL-UHFFFAOYSA-N
XLogP4.92
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.92
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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Related Compounds

N-(benzenesulfonyl)-3-[2-methyl-5-(2-phenylmethoxyphenyl)pyrrol-1-yl]benzamide
CID 44432327
ethyl 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005408
(1-(4-methoxy-2,3-dimethylphenylsulfonyl)-2-methyl-1H-indol-3-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 54583859
1-(4-methoxy-2,3-dimethylphenylsulfonyl)-2-methyl-N-(3-(4-methylpiperazin-1-yl)propyl)-1H-indole-3-carboxamide
CID 54585764
6-methoxy-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 168297386
1-benzyl-2-(3-methoxyphenyl)-5-methyl-N-(6-phenylhexyl)pyrrole-3-carboxamide
CID 60202102
2-[3-(propan-2-yloxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 2220654
1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 2318094
N-[(3-Methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945469
N-[(3-Methoxyphenyl)methyl]-1,2,5-trimethyl-4-(4-methylpiperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 16027827
6-methoxy-2-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]quinoline-3-carboxamide
CID 33078123
1-benzyl-2-(3-methoxyphenyl)-5-methyl-N-(5-phenylpentyl)pyrrole-3-carboxamide
CID 60202101

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 42789170) is [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)n2-c2ccccc2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AYKAAQHQOPMXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-22-12-14-27(15-13-22)38(35,36)32-18-16-31(17-19-32)30(34)28-21-29(24-8-7-11-26(20-24)37-3)33(23(28)2)25-9-5-4-6-10-25/h4-15,20-21H,16-19H2,1-3H3.
What are the key properties of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 529.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 42789170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).