1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine

C11H18N2O2S — CID 82002554

IUPAC1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCCN(CC)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C11H18N2O2S/c1-4-13(5-2)9-7-6-8-10(11(9)12)16(3,14)15/h6-8H,4-5,12H2,1-3H3
InChIKeyCLKZELKQLIGMFJ-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.52
Rot. Bonds4

About 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine

1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82002554) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82002554
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCCN(CC)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C11H18N2O2S/c1-4-13(5-2)9-7-6-8-10(11(9)12)16(3,14)15/h6-8H,4-5,12H2,1-3H3
InChIKeyCLKZELKQLIGMFJ-UHFFFAOYSA-N
XLogP1.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine (CID 82002554) is 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine is CCN(CC)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is CLKZELKQLIGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-13(5-2)9-7-6-8-10(11(9)12)16(3,14)15/h6-8H,4-5,12H2,1-3H3.
What are the key properties of 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine?
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 242.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82002554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).