N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine

C11H18N2O2S — CID 115195453

IUPACN'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(CCNCCN)cc1
InChIInChI=1S/C11H18N2O2S/c1-16(14,15)11-4-2-10(3-5-11)6-8-13-9-7-12/h2-5,13H,6-9,12H2,1H3
InChIKeyPKXNDQGHVBWYOM-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.18
Rot. Bonds6

About N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine

N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine (PubChem CID 115195453) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
PubChem CID115195453
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC NameN'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(CCNCCN)cc1
InChIInChI=1S/C11H18N2O2S/c1-16(14,15)11-4-2-10(3-5-11)6-8-13-9-7-12/h2-5,13H,6-9,12H2,1H3
InChIKeyPKXNDQGHVBWYOM-UHFFFAOYSA-N
XLogP0.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.18
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

2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
2-[2-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115260140
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
CID 98015477
2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-2-amine
CID 96676880
3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69313503
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
1-ethyl-4-methylsulfonylbenzene
CID 143759723
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine (CID 115195453) is N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine is CS(=O)(=O)c1ccc(CCNCCN)cc1.
What is the InChIKey of N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine?
The InChIKey is PKXNDQGHVBWYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-16(14,15)11-4-2-10(3-5-11)6-8-13-9-7-12/h2-5,13H,6-9,12H2,1H3.
What are the key properties of N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine?
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine has a molecular weight of 242.34 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 115195453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).