1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea

C17H21N3O3S — CID 127511590

IUPAC1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C17H21N3O3S/c18-24(22,23)16-10-8-15(9-11-16)13-20-17(21)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H2,18,22,23)(H2,19,20,21)
InChIKeyJGCCYFXREUHTOM-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.77
Rot. Bonds7

About 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea

1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea (PubChem CID 127511590) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
PubChem CID127511590
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C17H21N3O3S/c18-24(22,23)16-10-8-15(9-11-16)13-20-17(21)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H2,18,22,23)(H2,19,20,21)
InChIKeyJGCCYFXREUHTOM-UHFFFAOYSA-N
XLogP1.77
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea (CID 127511590) is 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea is NS(=O)(=O)c1ccc(CNC(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The InChIKey is JGCCYFXREUHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-24(22,23)16-10-8-15(9-11-16)13-20-17(21)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea has a molecular weight of 347.44 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 127511590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).