(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C16H21NO3S2 — CID 97230685

IUPAC(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCOc1cc([C@H](C)NCc2sccc2C)ccc1S(C)(=O)=O
InChIInChI=1S/C16H21NO3S2/c1-11-7-8-21-15(11)10-17-12(2)13-5-6-16(22(4,18)19)14(9-13)20-3/h5-9,12,17H,10H2,1-4H3/t12-/m0/s1
InChIKeyOUKIZAMHQFIEAJ-LBPRGKRZSA-N
MW339.48 g/mol
LogP3.32
Rot. Bonds6

About (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 97230685) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID97230685
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCOc1cc([C@H](C)NCc2sccc2C)ccc1S(C)(=O)=O
InChIInChI=1S/C16H21NO3S2/c1-11-7-8-21-15(11)10-17-12(2)13-5-6-16(22(4,18)19)14(9-13)20-3/h5-9,12,17H,10H2,1-4H3/t12-/m0/s1
InChIKeyOUKIZAMHQFIEAJ-LBPRGKRZSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol
CID 110908335
(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
1-(4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43180807
1-(2,3-dihydro-1H-inden-5-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 78971653
1-(3-bromophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43426705
N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 79822198
(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 97229251
(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
(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
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 97230685) is (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is COc1cc([C@H](C)NCc2sccc2C)ccc1S(C)(=O)=O.
What is the InChIKey of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is OUKIZAMHQFIEAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-11-7-8-21-15(11)10-17-12(2)13-5-6-16(22(4,18)19)14(9-13)20-3/h5-9,12,17H,10H2,1-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 339.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 97230685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).