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

C29H29NO4S — CID 57008480

IUPACmethyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(Cc3ccccc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C29H29NO4S/c1-34-28(31)20-25-10-6-11-26(19-25)29(35(2,32)33,27-12-7-17-30-27)21-24-15-13-23(14-16-24)18-22-8-4-3-5-9-22/h3-17,19,30H,18,20-21H2,1-2H3
InChIKeySPRYGTQATGBXOM-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.85
Rot. Bonds9

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

methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 57008480) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID57008480
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Namemethyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(Cc3ccccc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C29H29NO4S/c1-34-28(31)20-25-10-6-11-26(19-25)29(35(2,32)33,27-12-7-17-30-27)21-24-15-13-23(14-16-24)18-22-8-4-3-5-9-22/h3-17,19,30H,18,20-21H2,1-2H3
InChIKeySPRYGTQATGBXOM-UHFFFAOYSA-N
XLogP4.85
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57036964
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 57008480) is methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is COC(=O)Cc1cccc(C(Cc2ccc(Cc3ccccc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is SPRYGTQATGBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-34-28(31)20-25-10-6-11-26(19-25)29(35(2,32)33,27-12-7-17-30-27)21-24-15-13-23(14-16-24)18-22-8-4-3-5-9-22/h3-17,19,30H,18,20-21H2,1-2H3.
What are the key properties of methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 487.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 57008480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).