1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea

C22H32N4O3S — CID 46882152

IUPAC1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCCN)c2)cc1
InChIInChI=1S/C22H32N4O3S/c1-2-3-4-5-16-24-22(27)25-19-11-13-21(14-12-19)30(28,29)26-20-10-6-8-18(17-20)9-7-15-23/h6,8,10-14,17,26H,2-5,7,9,15-16,23H2,1H3,(H2,24,25,27)
InChIKeyDOYCYSNAGWSWQR-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.08
Rot. Bonds12

About 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea

1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea (PubChem CID 46882152) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea.

Molecular Properties

Compound Name1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea
PubChem CID46882152
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCCN)c2)cc1
InChIInChI=1S/C22H32N4O3S/c1-2-3-4-5-16-24-22(27)25-19-11-13-21(14-12-19)30(28,29)26-20-10-6-8-18(17-20)9-7-15-23/h6,8,10-14,17,26H,2-5,7,9,15-16,23H2,1H3,(H2,24,25,27)
InChIKeyDOYCYSNAGWSWQR-UHFFFAOYSA-N
XLogP4.08
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea?
The IUPAC name of 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea (CID 46882152) is 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea.
What is the SMILES notation for 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea?
The canonical SMILES for 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCCN)c2)cc1.
What is the InChIKey of 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea?
The InChIKey is DOYCYSNAGWSWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-2-3-4-5-16-24-22(27)25-19-11-13-21(14-12-19)30(28,29)26-20-10-6-8-18(17-20)9-7-15-23/h6,8,10-14,17,26H,2-5,7,9,15-16,23H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea?
1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea has a molecular weight of 432.59 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-aminopropyl)phenyl]sulfamoyl]phenyl]-3-hexylurea is sourced from PubChem (CID 46882152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).