(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine

C17H23NO4S — CID 97229251

IUPAC(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine
SMILESCOc1cc([C@@H](C)N[C@@H](C)c2ccc(C)o2)ccc1S(C)(=O)=O
InChIInChI=1S/C17H23NO4S/c1-11-6-8-15(22-11)13(3)18-12(2)14-7-9-17(23(5,19)20)16(10-14)21-4/h6-10,12-13,18H,1-5H3/t12-,13+/m1/s1
InChIKeyQBICWBMGJTUWJM-OLZOCXBDSA-N
MW337.44 g/mol
LogP3.41
Rot. Bonds6

About (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine

(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine (PubChem CID 97229251) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine
PubChem CID97229251
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine
SMILESCOc1cc([C@@H](C)N[C@@H](C)c2ccc(C)o2)ccc1S(C)(=O)=O
InChIInChI=1S/C17H23NO4S/c1-11-6-8-15(22-11)13(3)18-12(2)14-7-9-17(23(5,19)20)16(10-14)21-4/h6-10,12-13,18H,1-5H3/t12-,13+/m1/s1
InChIKeyQBICWBMGJTUWJM-OLZOCXBDSA-N
XLogP3.41
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 97322885
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 97322884
(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108344
(1S)-1-cyclobutyl-N-[(1S)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108341
1-(3-fluoro-4-methylsulfonylphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 166237203
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 97230685
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43728739
3-bromo-4-methoxy-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 30964155
1-(1,3-benzodioxol-5-yl)-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 43685007
5-bromo-2-methoxy-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 60652261
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
4-[1-[1-(5-methylfuran-2-yl)ethylamino]ethyl]benzonitrile
CID 43684987

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine?
The IUPAC name of (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine (CID 97229251) is (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine?
The canonical SMILES for (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine is COc1cc([C@@H](C)N[C@@H](C)c2ccc(C)o2)ccc1S(C)(=O)=O.
What is the InChIKey of (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine?
The InChIKey is QBICWBMGJTUWJM-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11-6-8-15(22-11)13(3)18-12(2)14-7-9-17(23(5,19)20)16(10-14)21-4/h6-10,12-13,18H,1-5H3/t12-,13+/m1/s1.
What are the key properties of (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine?
(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine has a molecular weight of 337.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine is sourced from PubChem (CID 97229251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).