2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol

C21H25NO4S — CID 154774645

IUPAC2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCCc1oc2ccccc2c1CN(C)CC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO4S/c1-4-20-18(17-7-5-6-8-21(17)26-20)13-22(2)14-19(23)15-9-11-16(12-10-15)27(3,24)25/h5-12,19,23H,4,13-14H2,1-3H3
InChIKeyWPABMQVOKLXFBB-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.56
Rot. Bonds7

About 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol

2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 154774645) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID154774645
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCCc1oc2ccccc2c1CN(C)CC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO4S/c1-4-20-18(17-7-5-6-8-21(17)26-20)13-22(2)14-19(23)15-9-11-16(12-10-15)27(3,24)25/h5-12,19,23H,4,13-14H2,1-3H3
InChIKeyWPABMQVOKLXFBB-UHFFFAOYSA-N
XLogP3.56
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110899571
2-(benzenesulfonyl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylethanamine
CID 78819087
2-[2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]ethoxy]ethanol
CID 111439493
N-[[2-(ethylaminomethyl)-1-benzofuran-3-yl]methyl]-N,2-dimethylpropan-1-amine
CID 62422585
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55428826
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247281
N-(2-cyanopropyl)-N-ethyl-2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]acetamide
CID 78899492
2-(2-fluoro-N-methylanilino)-1-(4-methylsulfonylphenyl)ethanol
CID 110924112
3-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylpropanamide;hydrochloride
CID 119273988
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119694657
5-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 84593385
(2S)-2-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N,4-dimethylpentanamide
CID 119694692

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol (CID 154774645) is 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol is CCc1oc2ccccc2c1CN(C)CC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is WPABMQVOKLXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-20-18(17-7-5-6-8-21(17)26-20)13-22(2)14-19(23)15-9-11-16(12-10-15)27(3,24)25/h5-12,19,23H,4,13-14H2,1-3H3.
What are the key properties of 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol?
2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 387.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 154774645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).