2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine

C12H19NO4S2 — CID 81333630

IUPAC2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine
SMILESCCOC(CN)CS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-3-17-10(8-13)9-18(14)11-4-6-12(7-5-11)19(2,15)16/h4-7,10H,3,8-9,13H2,1-2H3
InChIKeyMQEGQGKNCWEJMC-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.56
Rot. Bonds7

About 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine

2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine (PubChem CID 81333630) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine.

Molecular Properties

Compound Name2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine
PubChem CID81333630
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine
SMILESCCOC(CN)CS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-3-17-10(8-13)9-18(14)11-4-6-12(7-5-11)19(2,15)16/h4-7,10H,3,8-9,13H2,1-2H3
InChIKeyMQEGQGKNCWEJMC-UHFFFAOYSA-N
XLogP0.56
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine
CID 103372592
N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine
CID 64656477
3-(2,5-difluorophenyl)sulfinyl-2-ethoxypropan-1-amine
CID 81328146
2-ethoxy-3-(3-methylsulfonylphenoxy)propan-1-amine
CID 63070637
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
CID 81333896
2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237875
2-ethoxy-3-propan-2-ylsulfinylpropan-1-amine
CID 81328055
3-(4-tert-butylphenyl)sulfonyl-2-ethoxypropan-1-amine
CID 64697398
2-ethoxy-3-thiophen-2-ylsulfonylpropan-1-amine
CID 64697179
1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene
CID 64638491
1-(cyclopropylamino)-3-(4-methylsulfonylphenyl)sulfinylpropan-2-ol
CID 115477138
1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
CID 97320202

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine?
The IUPAC name of 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine (CID 81333630) is 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine.
What is the SMILES notation for 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine?
The canonical SMILES for 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine is CCOC(CN)CS(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine?
The InChIKey is MQEGQGKNCWEJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-3-17-10(8-13)9-18(14)11-4-6-12(7-5-11)19(2,15)16/h4-7,10H,3,8-9,13H2,1-2H3.
What are the key properties of 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine?
2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine has a molecular weight of 305.42 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine is sourced from PubChem (CID 81333630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).