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

C28H41N3O6S — CID 10302672

IUPACN-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C28H41N3O6S/c1-2-3-4-5-6-28(34)30-23-7-13-27(14-8-23)38(35,36)31-17-15-22(16-18-31)19-29-20-25(33)21-37-26-11-9-24(32)10-12-26/h7-14,22,25,29,32-33H,2-6,15-21H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyUXFIUHCIAPLNFN-VWLOTQADSA-N
MW547.72 g/mol
LogP3.73
Rot. Bonds15

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

N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide (PubChem CID 10302672) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide.

Molecular Properties

Compound NameN-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide
PubChem CID10302672
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC NameN-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C28H41N3O6S/c1-2-3-4-5-6-28(34)30-23-7-13-27(14-8-23)38(35,36)31-17-15-22(16-18-31)19-29-20-25(33)21-37-26-11-9-24(32)10-12-26/h7-14,22,25,29,32-33H,2-6,15-21H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyUXFIUHCIAPLNFN-VWLOTQADSA-N
XLogP3.73
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
CID 10257535
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922
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
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]octanamide
CID 4958592
1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea
CID 10211100
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
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
1-hexyl-3-[4-[4-[[[(2R)-3-[2-(4-hydroxyphenyl)cyclopentyl]-2-methoxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 142109010

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide?
The IUPAC name of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide (CID 10302672) is N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide.
What is the SMILES notation for N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide?
The canonical SMILES for N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide is CCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide?
The InChIKey is UXFIUHCIAPLNFN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-2-3-4-5-6-28(34)30-23-7-13-27(14-8-23)38(35,36)31-17-15-22(16-18-31)19-29-20-25(33)21-37-26-11-9-24(32)10-12-26/h7-14,22,25,29,32-33H,2-6,15-21H2,1H3,(H,30,34)/t25-/m0/s1.
What are the key properties of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide?
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide has a molecular weight of 547.72 g/mol, XLogP of 3.73, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide is sourced from PubChem (CID 10302672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).