N'-(2-methylsulfonylphenyl)propane-1,3-diamine

C10H16N2O2S — CID 43453491

IUPACN'-(2-methylsulfonylphenyl)propane-1,3-diamine
SMILESCS(=O)(=O)c1ccccc1NCCCN
InChIInChI=1S/C10H16N2O2S/c1-15(13,14)10-6-3-2-5-9(10)12-8-4-7-11/h2-3,5-6,12H,4,7-8,11H2,1H3
InChIKeyVRCKAHZROZQWTH-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.85
Rot. Bonds5

About N'-(2-methylsulfonylphenyl)propane-1,3-diamine

N'-(2-methylsulfonylphenyl)propane-1,3-diamine (PubChem CID 43453491) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is N'-(2-methylsulfonylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-methylsulfonylphenyl)propane-1,3-diamine
PubChem CID43453491
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC NameN'-(2-methylsulfonylphenyl)propane-1,3-diamine
SMILESCS(=O)(=O)c1ccccc1NCCCN
InChIInChI=1S/C10H16N2O2S/c1-15(13,14)10-6-3-2-5-9(10)12-8-4-7-11/h2-3,5-6,12H,4,7-8,11H2,1H3
InChIKeyVRCKAHZROZQWTH-UHFFFAOYSA-N
XLogP0.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-methylsulfonylanilino)acetaldehyde
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N,N-dimethyl-3-(2-methylsulfonylanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfonylphenyl)propane-1,3-diamine?
The IUPAC name of N'-(2-methylsulfonylphenyl)propane-1,3-diamine (CID 43453491) is N'-(2-methylsulfonylphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-methylsulfonylphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-methylsulfonylphenyl)propane-1,3-diamine is CS(=O)(=O)c1ccccc1NCCCN.
What is the InChIKey of N'-(2-methylsulfonylphenyl)propane-1,3-diamine?
The InChIKey is VRCKAHZROZQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-15(13,14)10-6-3-2-5-9(10)12-8-4-7-11/h2-3,5-6,12H,4,7-8,11H2,1H3.
What are the key properties of N'-(2-methylsulfonylphenyl)propane-1,3-diamine?
N'-(2-methylsulfonylphenyl)propane-1,3-diamine has a molecular weight of 228.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfonylphenyl)propane-1,3-diamine is sourced from PubChem (CID 43453491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).