1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine

C11H18N2O2S — CID 56831943

IUPAC1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
SMILESCCN(CC)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C11H18N2O2S/c1-4-13(5-2)9-6-7-11(10(12)8-9)16(3,14)15/h6-8H,4-5,12H2,1-3H3
InChIKeyCJTGEXQDHJSKEO-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.52
Rot. Bonds4

About 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine

1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine (PubChem CID 56831943) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
PubChem CID56831943
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
SMILESCCN(CC)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C11H18N2O2S/c1-4-13(5-2)9-6-7-11(10(12)8-9)16(3,14)15/h6-8H,4-5,12H2,1-3H3
InChIKeyCJTGEXQDHJSKEO-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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Related Compounds

2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831949
2-amino-4-[ethyl(propyl)amino]benzenesulfonamide
CID 79466974
2-(3-amino-N-ethyl-4-sulfamoylanilino)acetamide
CID 103101163
2-amino-4-[benzyl(ethyl)amino]benzenesulfonamide
CID 79466847
3-amino-4-methylsulfonylbenzenesulfonyl fluoride
CID 44725262
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
5-fluoro-2-methylsulfonylaniline
CID 22567345
2-amino-4-[cyclobutylmethyl(ethyl)amino]benzenesulfonamide
CID 107397185
4-methylsulfonylbenzene-1,3-diamine
CID 67023137
N-[1-[2-amino-5-(diethylamino)phenyl]-1-(methanesulfonamido)ethyl]methanesulfonamide
CID 88656162
N-[[2-amino-5-(diethylamino)phenyl]methyl]methanesulfonamide
CID 56991431

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine (CID 56831943) is 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine is CCN(CC)c1ccc(S(C)(=O)=O)c(N)c1.
What is the InChIKey of 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine?
The InChIKey is CJTGEXQDHJSKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-13(5-2)9-6-7-11(10(12)8-9)16(3,14)15/h6-8H,4-5,12H2,1-3H3.
What are the key properties of 1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine?
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-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-4-methylsulfonylbenzene-1,3-diamine is sourced from PubChem (CID 56831943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).