1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea

C34H52N4O5S — CID 142109010

IUPAC1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@@H](CC3CCCC3c3ccc(O)cc3)OC)CC2)cc1
InChIInChI=1S/C34H52N4O5S/c1-3-4-5-6-20-36-34(40)37-29-12-16-32(17-13-29)44(41,42)38-21-18-26(19-22-38)24-35-25-31(43-2)23-28-8-7-9-33(28)27-10-14-30(39)15-11-27/h10-17,26,28,31,33,35,39H,3-9,18-25H2,1-2H3,(H2,36,37,40)/t28?,31-,33?/m1/s1
InChIKeyFGUXVJHGANVQKO-OSYDKSERSA-N
MW628.88 g/mol
LogP6.07
Rot. Bonds16

About 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea

1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea (PubChem CID 142109010) has the molecular formula C34H52N4O5S and a molecular weight of 628.88 g/mol. Its IUPAC name is 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
PubChem CID142109010
Molecular FormulaC34H52N4O5S
Molecular Weight628.88 g/mol
Exact Mass628.37
IUPAC Name1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@@H](CC3CCCC3c3ccc(O)cc3)OC)CC2)cc1
InChIInChI=1S/C34H52N4O5S/c1-3-4-5-6-20-36-34(40)37-29-12-16-32(17-13-29)44(41,42)38-21-18-26(19-22-38)24-35-25-31(43-2)23-28-8-7-9-33(28)27-10-14-30(39)15-11-27/h10-17,26,28,31,33,35,39H,3-9,18-25H2,1-2H3,(H2,36,37,40)/t28?,31-,33?/m1/s1
InChIKeyFGUXVJHGANVQKO-OSYDKSERSA-N
XLogP6.07
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
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
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-butylacetamide
CID 46294919
N-[[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 102736733
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]octanamide
CID 4958592
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide
CID 59961331
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]propanamide
CID 119978186

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea (CID 142109010) is 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@@H](CC3CCCC3c3ccc(O)cc3)OC)CC2)cc1.
What is the InChIKey of 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The InChIKey is FGUXVJHGANVQKO-OSYDKSERSA-N. The full InChI is InChI=1S/C34H52N4O5S/c1-3-4-5-6-20-36-34(40)37-29-12-16-32(17-13-29)44(41,42)38-21-18-26(19-22-38)24-35-25-31(43-2)23-28-8-7-9-33(28)27-10-14-30(39)15-11-27/h10-17,26,28,31,33,35,39H,3-9,18-25H2,1-2H3,(H2,36,37,40)/t28?,31-,33?/m1/s1.
What are the key properties of 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea has a molecular weight of 628.88 g/mol, XLogP of 6.07, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 142109010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).