1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea

C27H40N4O6S — CID 10230922

IUPAC1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C27H40N4O6S/c1-2-3-4-5-16-28-27(34)30-22-6-12-26(13-7-22)38(35,36)31-17-14-21(15-18-31)29-19-24(33)20-37-25-10-8-23(32)9-11-25/h6-13,21,24,29,32-33H,2-5,14-20H2,1H3,(H2,28,30,34)/t24-/m0/s1
InChIKeyJBKNIJVKNBLHCV-DEOSSOPVSA-N
MW548.71 g/mol
LogP3.28
Rot. Bonds14

About 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea

1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea (PubChem CID 10230922) has the molecular formula C27H40N4O6S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
PubChem CID10230922
Molecular FormulaC27H40N4O6S
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Name1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C27H40N4O6S/c1-2-3-4-5-16-28-27(34)30-22-6-12-26(13-7-22)38(35,36)31-17-14-21(15-18-31)29-19-24(33)20-37-25-10-8-23(32)9-11-25/h6-13,21,24,29,32-33H,2-5,14-20H2,1H3,(H2,28,30,34)/t24-/m0/s1
InChIKeyJBKNIJVKNBLHCV-DEOSSOPVSA-N
XLogP3.28
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.28
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

1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
CID 18767785
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
CID 10257535
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide
CID 10302672
1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea
CID 10211100
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
CID 159473669
1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 142109010
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea
CID 22220209

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea (CID 10230922) is 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea?
The InChIKey is JBKNIJVKNBLHCV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H40N4O6S/c1-2-3-4-5-16-28-27(34)30-22-6-12-26(13-7-22)38(35,36)31-17-14-21(15-18-31)29-19-24(33)20-37-25-10-8-23(32)9-11-25/h6-13,21,24,29,32-33H,2-5,14-20H2,1H3,(H2,28,30,34)/t24-/m0/s1.
What are the key properties of 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea?
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea has a molecular weight of 548.71 g/mol, XLogP of 3.28, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 10230922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).