1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

C19H25N3O3S — CID 118398414

IUPAC1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
SMILESNS(=O)(=O)c1ccc(CCNC(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C19H25N3O3S/c20-26(24,25)18-11-9-17(10-12-18)13-15-22-19(23)21-14-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2,(H2,20,24,25)(H2,21,22,23)
InChIKeyLAUFMKWBUBAAAE-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.20
Rot. Bonds9

About 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 118398414) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
PubChem CID118398414
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
SMILESNS(=O)(=O)c1ccc(CCNC(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C19H25N3O3S/c20-26(24,25)18-11-9-17(10-12-18)13-15-22-19(23)21-14-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2,(H2,20,24,25)(H2,21,22,23)
InChIKeyLAUFMKWBUBAAAE-UHFFFAOYSA-N
XLogP2.20
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.20
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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Related Compounds

1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-(3-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51131161
1-(2-methyl-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 35664316
5-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 118398571
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
CID 23037515
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 2566678
2-chloro-N-[3-(4-sulfamoylphenyl)propyl]benzamide
CID 110293759

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea (CID 118398414) is 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea is NS(=O)(=O)c1ccc(CCNC(=O)NCCCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is LAUFMKWBUBAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c20-26(24,25)18-11-9-17(10-12-18)13-15-22-19(23)21-14-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 375.49 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 118398414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).