[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium

C16H20NO3S+ — CID 9167321

IUPAC[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium
SMILESCOc1ccccc1[C@@H](C[NH3+])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO3S/c1-12-7-9-13(10-8-12)21(18,19)16(11-17)14-5-3-4-6-15(14)20-2/h3-10,16H,11,17H2,1-2H3/p+1/t16-/m1/s1
InChIKeyXWFJAHOIVFRBGO-MRXNPFEDSA-O
MW306.41 g/mol
LogP1.76
Rot. Bonds5

About [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium

[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium (PubChem CID 9167321) has the molecular formula C16H20NO3S+ and a molecular weight of 306.41 g/mol. Its IUPAC name is [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium
PubChem CID9167321
Molecular FormulaC16H20NO3S+
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium
SMILESCOc1ccccc1[C@@H](C[NH3+])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO3S/c1-12-7-9-13(10-8-12)21(18,19)16(11-17)14-5-3-4-6-15(14)20-2/h3-10,16H,11,17H2,1-2H3/p+1/t16-/m1/s1
InChIKeyXWFJAHOIVFRBGO-MRXNPFEDSA-O
XLogP1.76
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
[(2S)-2-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167955
(2R)-2-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)ethanamine
CID 9167310
(2R)-2-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 9167931
[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168606
N-[(1R)-1-(2-methoxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 134955289
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
[(2R)-2-(4-methoxyphenyl)sulfonyl-2-(3-methylphenyl)ethyl]azanium
CID 9161856
2-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 16642213
N-[(3S)-3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]-4-methylbenzenesulfonamide
CID 1391150
[(2R)-2-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]ethyl]azanium
CID 9167976
(2R)-2-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 9168030

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium?
The IUPAC name of [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium (CID 9167321) is [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium.
What is the SMILES notation for [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium?
The canonical SMILES for [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium is COc1ccccc1[C@@H](C[NH3+])S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium?
The InChIKey is XWFJAHOIVFRBGO-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H19NO3S/c1-12-7-9-13(10-8-12)21(18,19)16(11-17)14-5-3-4-6-15(14)20-2/h3-10,16H,11,17H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium?
[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium has a molecular weight of 306.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium is sourced from PubChem (CID 9167321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).