2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole

C18H23NO4S — CID 141298039

IUPAC2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole
SMILESCOc1ccc(C(CC2CCCO2)c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C18H23NO4S/c1-22-18-10-9-17(19-18)16(12-14-4-3-11-23-14)13-5-7-15(8-6-13)24(2,20)21/h5-10,14,16,19H,3-4,11-12H2,1-2H3
InChIKeyNCNVGCUVKLDCHB-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.13
Rot. Bonds6

About 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole

2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole (PubChem CID 141298039) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole.

Molecular Properties

Compound Name2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole
PubChem CID141298039
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole
SMILESCOc1ccc(C(CC2CCCO2)c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C18H23NO4S/c1-22-18-10-9-17(19-18)16(12-14-4-3-11-23-14)13-5-7-15(8-6-13)24(2,20)21/h5-10,14,16,19H,3-4,11-12H2,1-2H3
InChIKeyNCNVGCUVKLDCHB-UHFFFAOYSA-N
XLogP3.13
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
CID 59331329
5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 59331360
ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 59331259
1-(4-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 60797370
1-(3,4-dimethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 62606269
CID 156650386
CID 156650386
1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95758235
2-(4-methylsulfonylphenyl)-6-(oxolan-2-ylmethoxy)pyrazine
CID 163629142
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-4-methylsulfonylbenzamide
CID 166192418
N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-2-[(2R)-oxolan-2-yl]ethanesulfonamide
CID 129424141
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-methoxy-N-methyl-5-methylsulfonyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 110619213

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole?
The IUPAC name of 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole (CID 141298039) is 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole.
What is the SMILES notation for 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole?
The canonical SMILES for 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole is COc1ccc(C(CC2CCCO2)c2ccc(S(C)(=O)=O)cc2)[nH]1.
What is the InChIKey of 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole?
The InChIKey is NCNVGCUVKLDCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-22-18-10-9-17(19-18)16(12-14-4-3-11-23-14)13-5-7-15(8-6-13)24(2,20)21/h5-10,14,16,19H,3-4,11-12H2,1-2H3.
What are the key properties of 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole?
2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole has a molecular weight of 349.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole is sourced from PubChem (CID 141298039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).