3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea

C11H19N5O3S — CID 83116433

IUPAC3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C11H19N5O3S/c1-16(2)11(17)15-6-5-14-9-4-3-8(12)7-10(9)20(13,18)19/h3-4,7,14H,5-6,12H2,1-2H3,(H,15,17)(H2,13,18,19)
InChIKeyKWMGDROFCAOPQG-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.40
Rot. Bonds5

About 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea

3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea (PubChem CID 83116433) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
PubChem CID83116433
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C11H19N5O3S/c1-16(2)11(17)15-6-5-14-9-4-3-8(12)7-10(9)20(13,18)19/h3-4,7,14H,5-6,12H2,1-2H3,(H,15,17)(H2,13,18,19)
InChIKeyKWMGDROFCAOPQG-UHFFFAOYSA-N
XLogP-0.40
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-amino-5-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116616
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108301
5-amino-2-(2,2-dimethylhydrazinyl)benzenesulfonamide
CID 83013156
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697
5-amino-2-(2-ethylsulfinylethylamino)benzenesulfonamide
CID 113494452
5-amino-2-(7-methyloctylamino)benzenesulfonamide
CID 107814721
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83116888
3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83116702
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea (CID 83116433) is 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccc(N)cc1S(N)(=O)=O.
What is the InChIKey of 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea?
The InChIKey is KWMGDROFCAOPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-16(2)11(17)15-6-5-14-9-4-3-8(12)7-10(9)20(13,18)19/h3-4,7,14H,5-6,12H2,1-2H3,(H,15,17)(H2,13,18,19).
What are the key properties of 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea?
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea has a molecular weight of 301.37 g/mol, XLogP of -0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).