2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea

C12H15N3O4S — CID 83115510

IUPAC2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C12H15N3O4S/c13-12(17)14-6-7-15-20(18,19)11-5-1-3-10(9-11)4-2-8-16/h1,3,5,9,15-16H,6-8H2,(H3,13,14,17)
InChIKeyOIAZZVFGTHXRBT-UHFFFAOYSA-N
MW297.34 g/mol
LogP-1.02
Rot. Bonds5

About 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea

2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea (PubChem CID 83115510) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
PubChem CID83115510
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C12H15N3O4S/c13-12(17)14-6-7-15-20(18,19)11-5-1-3-10(9-11)4-2-8-16/h1,3,5,9,15-16H,6-8H2,(H3,13,14,17)
InChIKeyOIAZZVFGTHXRBT-UHFFFAOYSA-N
XLogP-1.02
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115521833
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
CID 83116227
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60823229
3-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64526145
4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea?
The IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea (CID 83115510) is 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea.
What is the SMILES notation for 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea?
The canonical SMILES for 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea is NC(=O)NCCNS(=O)(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea?
The InChIKey is OIAZZVFGTHXRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c13-12(17)14-6-7-15-20(18,19)11-5-1-3-10(9-11)4-2-8-16/h1,3,5,9,15-16H,6-8H2,(H3,13,14,17).
What are the key properties of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea?
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea has a molecular weight of 297.34 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea is sourced from PubChem (CID 83115510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).