1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea

C31H41N3O6S — CID 159473669

IUPAC1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCCC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C31H41N3O6S/c1-2-3-4-7-22-32-31(37)33-25-14-20-30(21-15-25)41(38,39)34-26-12-10-24(11-13-26)8-5-6-9-28(36)23-40-29-18-16-27(35)17-19-29/h10-21,28,34-36H,2-9,22-23H2,1H3,(H2,32,33,37)/t28-/m0/s1
InChIKeyXUVYJRVZPKOQRQ-NDEPHWFRSA-N
MW583.75 g/mol
LogP6.05
Rot. Bonds17

About 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea

1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea (PubChem CID 159473669) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
PubChem CID159473669
Molecular FormulaC31H41N3O6S
Molecular Weight583.75 g/mol
Exact Mass583.27
IUPAC Name1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCCC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C31H41N3O6S/c1-2-3-4-7-22-32-31(37)33-25-14-20-30(21-15-25)41(38,39)34-26-12-10-24(11-13-26)8-5-6-9-28(36)23-40-29-18-16-27(35)17-19-29/h10-21,28,34-36H,2-9,22-23H2,1H3,(H2,32,33,37)/t28-/m0/s1
InChIKeyXUVYJRVZPKOQRQ-NDEPHWFRSA-N
XLogP6.05
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 56.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
CID 84552359
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea
CID 11204204
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea?
The IUPAC name of 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea (CID 159473669) is 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea?
The canonical SMILES for 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCCC[C@H](O)COc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea?
The InChIKey is XUVYJRVZPKOQRQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-2-3-4-7-22-32-31(37)33-25-14-20-30(21-15-25)41(38,39)34-26-12-10-24(11-13-26)8-5-6-9-28(36)23-40-29-18-16-27(35)17-19-29/h10-21,28,34-36H,2-9,22-23H2,1H3,(H2,32,33,37)/t28-/m0/s1.
What are the key properties of 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea?
1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea has a molecular weight of 583.75 g/mol, XLogP of 6.05, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 159473669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).