3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea

C11H17BrN4O3S — CID 83108301

IUPAC3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNS(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C11H17BrN4O3S/c1-16(2)11(17)14-5-6-15-20(18,19)10-7-8(13)3-4-9(10)12/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyPHRBQZFQXATJPR-UHFFFAOYSA-N
MW365.25 g/mol
LogP0.58
Rot. Bonds5

About 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea

3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea (PubChem CID 83108301) has the molecular formula C11H17BrN4O3S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
PubChem CID83108301
Molecular FormulaC11H17BrN4O3S
Molecular Weight365.25 g/mol
Exact Mass364.02
IUPAC Name3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNS(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C11H17BrN4O3S/c1-16(2)11(17)14-5-6-15-20(18,19)10-7-8(13)3-4-9(10)12/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyPHRBQZFQXATJPR-UHFFFAOYSA-N
XLogP0.58
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 50.58
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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Related Compounds

3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 78953522
5-amino-2-bromo-N-(2-hydroxyethyl)benzenesulfonamide
CID 65201907
5-amino-2-bromo-N-propylbenzenesulfonamide
CID 65202371
3-[(5-amino-2-bromophenyl)sulfonylamino]propanamide
CID 65202243
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
3-[2-[(2-amino-4-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83109055
3-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83114587
3-[2-[(2-amino-5-chlorophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108543
5-amino-2-bromo-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840167
3-[2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108138
5-amino-2-bromo-N-[2-(ethylsulfamoyl)ethyl]benzenesulfonamide
CID 106333529
5-amino-2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 106140415

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea (CID 83108301) is 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNS(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The InChIKey is PHRBQZFQXATJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O3S/c1-16(2)11(17)14-5-6-15-20(18,19)10-7-8(13)3-4-9(10)12/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea has a molecular weight of 365.25 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).