1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine

C12H20N2O2S — CID 82003552

IUPAC1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-5-14(9(2)3)10-7-6-8-11(12(10)13)17(4,15)16/h6-9H,5,13H2,1-4H3
InChIKeyOJSJVVFSRUIJQT-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.91
Rot. Bonds4

About 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine

1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 82003552) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
PubChem CID82003552
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-5-14(9(2)3)10-7-6-8-11(12(10)13)17(4,15)16/h6-9H,5,13H2,1-4H3
InChIKeyOJSJVVFSRUIJQT-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003256
1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82948630
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82003441
2-(2-amino-N-ethyl-3-methylsulfonylanilino)ethanol
CID 82002299
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
CID 112674800
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
CID 80671892
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961
2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 82002404
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 82003034
2-(2-amino-N-cyclopropyl-3-methylsulfonylanilino)ethanol
CID 82002580

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine (CID 82003552) is 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine is CCN(c1cccc(S(C)(=O)=O)c1N)C(C)C.
What is the InChIKey of 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is OJSJVVFSRUIJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-14(9(2)3)10-7-6-8-11(12(10)13)17(4,15)16/h6-9H,5,13H2,1-4H3.
What are the key properties of 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 256.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 82003552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).