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

C28H35NO4S — CID 57063852

IUPACmethyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate
SMILESCCCCc1ccc(CC(CCc2ccccc2CC(=O)OC)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H35NO4S/c1-4-5-9-22-13-15-23(16-14-22)21-28(34(3,31)32,26-12-8-19-29-26)18-17-24-10-6-7-11-25(24)20-27(30)33-2/h6-8,10-16,19,29H,4-5,9,17-18,20-21H2,1-3H3
InChIKeyNBKITXWEENXMCR-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.19
Rot. Bonds12

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

methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate (PubChem CID 57063852) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate
PubChem CID57063852
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Namemethyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate
SMILESCCCCc1ccc(CC(CCc2ccccc2CC(=O)OC)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H35NO4S/c1-4-5-9-22-13-15-23(16-14-22)21-28(34(3,31)32,26-12-8-19-29-26)18-17-24-10-6-7-11-25(24)20-27(30)33-2/h6-8,10-16,19,29H,4-5,9,17-18,20-21H2,1-3H3
InChIKeyNBKITXWEENXMCR-UHFFFAOYSA-N
XLogP5.19
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.19
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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methyl (2R)-3-(2-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate
CID 138979641
methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate
CID 138979642
methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
CID 138979643
methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate
CID 44521093
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
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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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate (CID 57063852) is methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate is CCCCc1ccc(CC(CCc2ccccc2CC(=O)OC)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate?
The InChIKey is NBKITXWEENXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-4-5-9-22-13-15-23(16-14-22)21-28(34(3,31)32,26-12-8-19-29-26)18-17-24-10-6-7-11-25(24)20-27(30)33-2/h6-8,10-16,19,29H,4-5,9,17-18,20-21H2,1-3H3.
What are the key properties of methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate?
methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate has a molecular weight of 481.66 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate is sourced from PubChem (CID 57063852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).