1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine

C13H21NO4S2 — CID 64647000

IUPAC1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
SMILESCc1ccc(C(N)C(C)S(=O)(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO4S2/c1-10-4-6-12(7-5-10)13(14)11(2)20(17,18)9-8-19(3,15)16/h4-7,11,13H,8-9,14H2,1-3H3
InChIKeyJZKYTGZPELBECU-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.84
Rot. Bonds6

About 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine

1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine (PubChem CID 64647000) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
PubChem CID64647000
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
SMILESCc1ccc(C(N)C(C)S(=O)(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO4S2/c1-10-4-6-12(7-5-10)13(14)11(2)20(17,18)9-8-19(3,15)16/h4-7,11,13H,8-9,14H2,1-3H3
InChIKeyJZKYTGZPELBECU-UHFFFAOYSA-N
XLogP0.84
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842
2-N-methyl-1-(4-methylphenyl)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 79850163
1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63658656
2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine
CID 102551038
2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)propan-1-amine
CID 64647047
1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82359986
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64644621
1-(4-methylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 60713855
1-(2,5-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82360034
2-amino-N-[1-(4-methylphenyl)propyl]-4-methylsulfonylbutanamide
CID 43707473
1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene
CID 104521294

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine?
The IUPAC name of 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine (CID 64647000) is 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine?
The canonical SMILES for 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine is Cc1ccc(C(N)C(C)S(=O)(=O)CCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine?
The InChIKey is JZKYTGZPELBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-10-4-6-12(7-5-10)13(14)11(2)20(17,18)9-8-19(3,15)16/h4-7,11,13H,8-9,14H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine?
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine has a molecular weight of 319.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine is sourced from PubChem (CID 64647000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).