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

C27H33NO4S — CID 57036964

IUPACethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C(Cc2ccc(C(C)(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C27H33NO4S/c1-6-32-25(29)18-21-9-7-10-23(17-21)27(33(5,30)31,24-11-8-16-28-24)19-20-12-14-22(15-13-20)26(2,3)4/h7-17,28H,6,18-19H2,1-5H3
InChIKeyRLGGXAUYGRTERY-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.95
Rot. Bonds8

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

ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 57036964) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID57036964
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Nameethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C(Cc2ccc(C(C)(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C27H33NO4S/c1-6-32-25(29)18-21-9-7-10-23(17-21)27(33(5,30)31,24-11-8-16-28-24)19-20-12-14-22(15-13-20)26(2,3)4/h7-17,28H,6,18-19H2,1-5H3
InChIKeyRLGGXAUYGRTERY-UHFFFAOYSA-N
XLogP4.95
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-methyl-3-methylsulfonyl-propyl] (2S)-2-amino-2-[2-(1H-indol-3-yl)phenyl]acetate
CID 165413763
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CID 141508056
methyl 2-(3-naphthalen-2-yl-1H-pyrrol-2-yl)acetate
CID 135066911
ethyl 2-[3-[2-(4-methylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 56975920
methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57000783
methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate
CID 57008236
methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57008480
2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57015894
2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57020137
2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid
CID 57048716
methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57059190
methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate
CID 57063852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 57036964) is ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is CCOC(=O)Cc1cccc(C(Cc2ccc(C(C)(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is RLGGXAUYGRTERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-6-32-25(29)18-21-9-7-10-23(17-21)27(33(5,30)31,24-11-8-16-28-24)19-20-12-14-22(15-13-20)26(2,3)4/h7-17,28H,6,18-19H2,1-5H3.
What are the key properties of ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 467.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 57036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).