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

C24H27NO4S — CID 57106718

IUPACmethyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCCc1ccc(CC(c2cccc(CC(=O)OC)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H27NO4S/c1-4-18-10-12-19(13-11-18)17-24(30(3,27)28,22-9-6-14-25-22)21-8-5-7-20(15-21)16-23(26)29-2/h5-15,25H,4,16-17H2,1-3H3
InChIKeyMOCBKDDQCOCEGM-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.82
Rot. Bonds8

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

methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 57106718) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID57106718
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Namemethyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCCc1ccc(CC(c2cccc(CC(=O)OC)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H27NO4S/c1-4-18-10-12-19(13-11-18)17-24(30(3,27)28,22-9-6-14-25-22)21-8-5-7-20(15-21)16-23(26)29-2/h5-15,25H,4,16-17H2,1-3H3
InChIKeyMOCBKDDQCOCEGM-UHFFFAOYSA-N
XLogP3.82
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 57106718) is methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is CCc1ccc(CC(c2cccc(CC(=O)OC)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is MOCBKDDQCOCEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-4-18-10-12-19(13-11-18)17-24(30(3,27)28,22-9-6-14-25-22)21-8-5-7-20(15-21)16-23(26)29-2/h5-15,25H,4,16-17H2,1-3H3.
What are the key properties of methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 425.55 g/mol, XLogP of 3.82, 8 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-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 57106718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).