4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine

C13H21N3O3S — CID 43448000

IUPAC4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCN2CCOCC2)c(N)c1
InChIInChI=1S/C13H21N3O3S/c1-20(17,18)11-2-3-13(12(14)10-11)15-4-5-16-6-8-19-9-7-16/h2-3,10,15H,4-9,14H2,1H3
InChIKeyBUVFVDDRZCQPEX-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.42
Rot. Bonds5

About 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine

4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine (PubChem CID 43448000) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
PubChem CID43448000
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCN2CCOCC2)c(N)c1
InChIInChI=1S/C13H21N3O3S/c1-20(17,18)11-2-3-13(12(14)10-11)15-4-5-16-6-8-19-9-7-16/h2-3,10,15H,4-9,14H2,1H3
InChIKeyBUVFVDDRZCQPEX-UHFFFAOYSA-N
XLogP0.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034
4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 43348214
2-methoxy-5-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110300194
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
CID 28904413
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 107162990
3-amino-4-chloro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 29266796
4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43609787
3-amino-4-(2-methoxyethylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 67448727
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
2-(4-methylsulfonylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 3546363

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine (CID 43448000) is 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine is CS(=O)(=O)c1ccc(NCCN2CCOCC2)c(N)c1.
What is the InChIKey of 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is BUVFVDDRZCQPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-20(17,18)11-2-3-13(12(14)10-11)15-4-5-16-6-8-19-9-7-16/h2-3,10,15H,4-9,14H2,1H3.
What are the key properties of 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine?
4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 299.40 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 43448000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).