N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine

C14H24N2O2S2 — CID 63238894

IUPACN',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
SMILESCN(C)CCCNCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H24N2O2S2/c1-16(2)11-4-9-15-10-12-19-13-5-7-14(8-6-13)20(3,17)18/h5-8,15H,4,9-12H2,1-3H3
InChIKeyGRRCWWJBBCVVNG-UHFFFAOYSA-N
MW316.49 g/mol
LogP1.72
Rot. Bonds9

About N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine

N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine (PubChem CID 63238894) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
PubChem CID63238894
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC NameN',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
SMILESCN(C)CCCNCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H24N2O2S2/c1-16(2)11-4-9-15-10-12-19-13-5-7-14(8-6-13)20(3,17)18/h5-8,15H,4,9-12H2,1-3H3
InChIKeyGRRCWWJBBCVVNG-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 60686767
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62584844
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
CID 62580142
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983
2-[6-(N-methyl-4-methylsulfonylanilino)hexylamino]ethanol
CID 70258694
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine (CID 63238894) is N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine is CN(C)CCCNCCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine?
The InChIKey is GRRCWWJBBCVVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-16(2)11-4-9-15-10-12-19-13-5-7-14(8-6-13)20(3,17)18/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine has a molecular weight of 316.49 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine is sourced from PubChem (CID 63238894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).