1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine

C12H19N3O3S — CID 3867121

IUPAC1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine
SMILESCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1N
InChIInChI=1S/C12H19N3O3S/c1-2-14-12-4-3-10(9-11(12)13)19(16,17)15-5-7-18-8-6-15/h3-4,9,14H,2,5-8,13H2,1H3
InChIKeyDGQWBLSNJWYMSD-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.72
Rot. Bonds4

About 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine

1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine (PubChem CID 3867121) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine
PubChem CID3867121
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine
SMILESCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1N
InChIInChI=1S/C12H19N3O3S/c1-2-14-12-4-3-10(9-11(12)13)19(16,17)15-5-7-18-8-6-15/h3-4,9,14H,2,5-8,13H2,1H3
InChIKeyDGQWBLSNJWYMSD-UHFFFAOYSA-N
XLogP0.72
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine (CID 3867121) is 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine is CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1N.
What is the InChIKey of 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine?
The InChIKey is DGQWBLSNJWYMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-14-12-4-3-10(9-11(12)13)19(16,17)15-5-7-18-8-6-15/h3-4,9,14H,2,5-8,13H2,1H3.
What are the key properties of 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine?
1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine has a molecular weight of 285.37 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-morpholin-4-ylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 3867121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).