methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

C27H33NO4S — CID 57109890

IUPACmethyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCCCCCc1ccc(CC(c2cccc(CC(=O)OC)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H33NO4S/c1-4-5-6-9-21-13-15-22(16-14-21)20-27(33(3,30)31,25-12-8-17-28-25)24-11-7-10-23(18-24)19-26(29)32-2/h7-8,10-18,28H,4-6,9,19-20H2,1-3H3
InChIKeyQPRILTPRLSRWMH-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.99
Rot. Bonds11

About methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 57109890) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID57109890
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Namemethyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCCCCCc1ccc(CC(c2cccc(CC(=O)OC)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H33NO4S/c1-4-5-6-9-21-13-15-22(16-14-21)20-27(33(3,30)31,25-12-8-17-28-25)24-11-7-10-23(18-24)19-26(29)32-2/h7-8,10-18,28H,4-6,9,19-20H2,1-3H3
InChIKeyQPRILTPRLSRWMH-UHFFFAOYSA-N
XLogP4.99
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 57109890) is methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is CCCCCc1ccc(CC(c2cccc(CC(=O)OC)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is QPRILTPRLSRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-4-5-6-9-21-13-15-22(16-14-21)20-27(33(3,30)31,25-12-8-17-28-25)24-11-7-10-23(18-24)19-26(29)32-2/h7-8,10-18,28H,4-6,9,19-20H2,1-3H3.
What are the key properties of methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 467.63 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 57109890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).