2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea

C10H15FN4O3S — CID 83117043

IUPAC2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
SMILESNCc1cc(S(=O)(=O)NCCNC(N)=O)ccc1F
InChIInChI=1S/C10H15FN4O3S/c11-9-2-1-8(5-7(9)6-12)19(17,18)15-4-3-14-10(13)16/h1-2,5,15H,3-4,6,12H2,(H3,13,14,16)
InChIKeyIHBMCDGZSKVITJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.77
Rot. Bonds6

About 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea

2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea (PubChem CID 83117043) has the molecular formula C10H15FN4O3S and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
PubChem CID83117043
Molecular FormulaC10H15FN4O3S
Molecular Weight290.32 g/mol
Exact Mass290.08
IUPAC Name2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
SMILESNCc1cc(S(=O)(=O)NCCNC(N)=O)ccc1F
InChIInChI=1S/C10H15FN4O3S/c11-9-2-1-8(5-7(9)6-12)19(17,18)15-4-3-14-10(13)16/h1-2,5,15H,3-4,6,12H2,(H3,13,14,16)
InChIKeyIHBMCDGZSKVITJ-UHFFFAOYSA-N
XLogP-0.77
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
2-[(4-fluorophenyl)sulfonylamino]ethylurea
CID 78994332
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106335878
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
CID 83116227
3-(aminomethyl)-4-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 63287946
N-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]acetamide
CID 26942986
3-(aminomethyl)-N-(2-cyclopentyloxyethyl)-4-fluorobenzenesulfonamide
CID 63827191
2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea?
The IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea (CID 83117043) is 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea.
What is the SMILES notation for 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea?
The canonical SMILES for 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea is NCc1cc(S(=O)(=O)NCCNC(N)=O)ccc1F.
What is the InChIKey of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea?
The InChIKey is IHBMCDGZSKVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN4O3S/c11-9-2-1-8(5-7(9)6-12)19(17,18)15-4-3-14-10(13)16/h1-2,5,15H,3-4,6,12H2,(H3,13,14,16).
What are the key properties of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea?
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea has a molecular weight of 290.32 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea is sourced from PubChem (CID 83117043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).