2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea

C10H14BrN3O3S — CID 83115023

IUPAC2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C10H14BrN3O3S/c11-7-8-1-3-9(4-2-8)18(16,17)14-6-5-13-10(12)15/h1-4,14H,5-7H2,(H3,12,13,15)
InChIKeyPTGKKWFZPKMKTM-UHFFFAOYSA-N
MW336.21 g/mol
LogP0.53
Rot. Bonds6

About 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea

2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea (PubChem CID 83115023) has the molecular formula C10H14BrN3O3S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
PubChem CID83115023
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C10H14BrN3O3S/c11-7-8-1-3-9(4-2-8)18(16,17)14-6-5-13-10(12)15/h1-4,14H,5-7H2,(H3,12,13,15)
InChIKeyPTGKKWFZPKMKTM-UHFFFAOYSA-N
XLogP0.53
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
CID 83116835
2-[(4-fluorophenyl)sulfonylamino]ethylurea
CID 78994332
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
N-[2-[[4-(aminomethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 43552821
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
N-[2-[(4-ethylphenyl)sulfonylamino]ethyl]propanamide
CID 108574101
2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
CID 83116227
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
2-[(4-bromophenyl)sulfonylamino]ethylcarbamic acid
CID 68632814
2-[(2-aminopyrimidin-5-yl)sulfonylamino]ethylurea
CID 83115293
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea (CID 83115023) is 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea is NC(=O)NCCNS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea?
The InChIKey is PTGKKWFZPKMKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S/c11-7-8-1-3-9(4-2-8)18(16,17)14-6-5-13-10(12)15/h1-4,14H,5-7H2,(H3,12,13,15).
What are the key properties of 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea?
2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea has a molecular weight of 336.21 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea is sourced from PubChem (CID 83115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).