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

C25H29NO4S — CID 57020137

IUPAC2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO4S/c1-24(2,3)20-12-10-18(11-13-20)17-25(31(4,29)30,22-9-6-14-26-22)21-8-5-7-19(15-21)16-23(27)28/h5-15,26H,16-17H2,1-4H3,(H,27,28)
InChIKeyXKCFFYQPMVRLER-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.47
Rot. Bonds7

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

2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (PubChem CID 57020137) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
PubChem CID57020137
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO4S/c1-24(2,3)20-12-10-18(11-13-20)17-25(31(4,29)30,22-9-6-14-26-22)21-8-5-7-19(15-21)16-23(27)28/h5-15,26H,16-17H2,1-4H3,(H,27,28)
InChIKeyXKCFFYQPMVRLER-UHFFFAOYSA-N
XLogP4.47
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid
CID 135285731
4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167606752
2-[4-(1H-pyrrol-2-yl)phenyl]acetic acid
CID 13229127
2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]prop-2-enoic acid
CID 17907349
2-[3-(1H-pyrrol-2-yl)phenyl]acetic acid
CID 22326472
ethyl 2-[3-[2-(4-methylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 56975920
5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid
CID 56996542
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
ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57036964
2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid
CID 57041308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (CID 57020137) is 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is CC(C)(C)c1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The InChIKey is XKCFFYQPMVRLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-24(2,3)20-12-10-18(11-13-20)17-25(31(4,29)30,22-9-6-14-26-22)21-8-5-7-19(15-21)16-23(27)28/h5-15,26H,16-17H2,1-4H3,(H,27,28).
What are the key properties of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid has a molecular weight of 439.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is sourced from PubChem (CID 57020137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).