3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea

C12H20N4O3S — CID 83107685

IUPAC3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNS(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C12H20N4O3S/c1-16(2)12(17)14-7-8-15-20(18,19)9-10-5-3-4-6-11(10)13/h3-6,15H,7-9,13H2,1-2H3,(H,14,17)
InChIKeyXLPDHHGQUSOQDB-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.04
Rot. Bonds6

About 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea

3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea (PubChem CID 83107685) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea
PubChem CID83107685
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNS(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C12H20N4O3S/c1-16(2)12(17)14-7-8-15-20(18,19)9-10-5-3-4-6-11(10)13/h3-6,15H,7-9,13H2,1-2H3,(H,14,17)
InChIKeyXLPDHHGQUSOQDB-UHFFFAOYSA-N
XLogP-0.04
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea (CID 83107685) is 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNS(=O)(=O)Cc1ccccc1N.
What is the InChIKey of 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea?
The InChIKey is XLPDHHGQUSOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-16(2)12(17)14-7-8-15-20(18,19)9-10-5-3-4-6-11(10)13/h3-6,15H,7-9,13H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea?
3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea has a molecular weight of 300.38 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-aminophenyl)methylsulfonylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83107685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).