1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea

C28H38N6O4S — CID 67691654

IUPAC1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea
SMILESCCCCCCN(C(N)=O)c1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3ccc(N)nc3)cc2)cc1
InChIInChI=1S/C28H38N6O4S/c1-2-3-4-5-18-34(28(30)36)24-11-13-25(14-12-24)39(37,38)33-23-9-6-21(7-10-23)16-17-31-20-26(35)22-8-15-27(29)32-19-22/h6-15,19,26,31,33,35H,2-5,16-18,20H2,1H3,(H2,29,32)(H2,30,36)
InChIKeyLRAGWBPBHTUSOK-UHFFFAOYSA-N
MW554.72 g/mol
LogP3.80
Rot. Bonds15

About 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea

1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea (PubChem CID 67691654) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea.

Molecular Properties

Compound Name1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea
PubChem CID67691654
Molecular FormulaC28H38N6O4S
Molecular Weight554.72 g/mol
Exact Mass554.27
IUPAC Name1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea
SMILESCCCCCCN(C(N)=O)c1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3ccc(N)nc3)cc2)cc1
InChIInChI=1S/C28H38N6O4S/c1-2-3-4-5-18-34(28(30)36)24-11-13-25(14-12-24)39(37,38)33-23-9-6-21(7-10-23)16-17-31-20-26(35)22-8-15-27(29)32-19-22/h6-15,19,26,31,33,35H,2-5,16-18,20H2,1H3,(H2,29,32)(H2,30,36)
InChIKeyLRAGWBPBHTUSOK-UHFFFAOYSA-N
XLogP3.80
TPSA163.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea
CID 19420564
N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide
CID 174376522
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide
CID 100970817
4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495
4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420594
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 169370345
N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 19711333
5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide
CID 19420529
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 19420557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea?
The IUPAC name of 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea (CID 67691654) is 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea.
What is the SMILES notation for 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea?
The canonical SMILES for 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea is CCCCCCN(C(N)=O)c1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3ccc(N)nc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea?
The InChIKey is LRAGWBPBHTUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-2-3-4-5-18-34(28(30)36)24-11-13-25(14-12-24)39(37,38)33-23-9-6-21(7-10-23)16-17-31-20-26(35)22-8-15-27(29)32-19-22/h6-15,19,26,31,33,35H,2-5,16-18,20H2,1H3,(H2,29,32)(H2,30,36).
What are the key properties of 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea?
1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea has a molecular weight of 554.72 g/mol, XLogP of 3.80, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea is sourced from PubChem (CID 67691654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).