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

C28H42N4O6S — CID 10231394

IUPAC1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C28H42N4O6S/c1-2-3-4-5-16-30-28(35)31-23-6-12-27(13-7-23)39(36,37)32-17-14-22(15-18-32)19-29-20-25(34)21-38-26-10-8-24(33)9-11-26/h6-13,22,25,29,33-34H,2-5,14-21H2,1H3,(H2,30,31,35)/t25-/m0/s1
InChIKeyOFYUUXIYRPQSFG-VWLOTQADSA-N
MW562.73 g/mol
LogP3.52
Rot. Bonds15

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

1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea (PubChem CID 10231394) has the molecular formula C28H42N4O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
PubChem CID10231394
Molecular FormulaC28H42N4O6S
Molecular Weight562.73 g/mol
Exact Mass562.28
IUPAC Name1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C28H42N4O6S/c1-2-3-4-5-16-30-28(35)31-23-6-12-27(13-7-23)39(36,37)32-17-14-22(15-18-32)19-29-20-25(34)21-38-26-10-8-24(33)9-11-26/h6-13,22,25,29,33-34H,2-5,14-21H2,1H3,(H2,30,31,35)/t25-/m0/s1
InChIKeyOFYUUXIYRPQSFG-VWLOTQADSA-N
XLogP3.52
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 53.52
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]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922
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
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 142109010
4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001665
4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
CID 18767785
4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
4-[(2R)-2-hydroxy-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propoxy]phenol
CID 70000212
1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10304565
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea (CID 10231394) is 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[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]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The InChIKey is OFYUUXIYRPQSFG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H42N4O6S/c1-2-3-4-5-16-30-28(35)31-23-6-12-27(13-7-23)39(36,37)32-17-14-22(15-18-32)19-29-20-25(34)21-38-26-10-8-24(33)9-11-26/h6-13,22,25,29,33-34H,2-5,14-21H2,1H3,(H2,30,31,35)/t25-/m0/s1.
What are the key properties of 1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea has a molecular weight of 562.73 g/mol, XLogP of 3.52, 15 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]methyl]piperidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 10231394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).