4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol

C21H27N3O7S — CID 70001665

IUPAC4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CNC[C@@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O7S/c25-18-3-5-20(6-4-18)31-15-19(26)14-22-13-16-9-11-23(12-10-16)32(29,30)21-7-1-17(2-8-21)24(27)28/h1-8,16,19,22,25-26H,9-15H2/t19-/m1/s1
InChIKeyZQMMQNAVSYWDHI-LJQANCHMSA-N
MW465.53 g/mol
LogP1.73
Rot. Bonds10

About 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol

4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol (PubChem CID 70001665) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
PubChem CID70001665
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CNC[C@@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O7S/c25-18-3-5-20(6-4-18)31-15-19(26)14-22-13-16-9-11-23(12-10-16)32(29,30)21-7-1-17(2-8-21)24(27)28/h1-8,16,19,22,25-26H,9-15H2/t19-/m1/s1
InChIKeyZQMMQNAVSYWDHI-LJQANCHMSA-N
XLogP1.73
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
4-[(2R)-2-hydroxy-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propoxy]phenol
CID 70000212
4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
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-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
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(2S)-1-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-3-[(2-methyl-2,3-dihydro-1H-indol-4-yl)oxy]propan-2-ol
CID 10141164
N-methyl-1-[1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119978171
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol (CID 70001665) is 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CNC[C@@H](O)COc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
The InChIKey is ZQMMQNAVSYWDHI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O7S/c25-18-3-5-20(6-4-18)31-15-19(26)14-22-13-16-9-11-23(12-10-16)32(29,30)21-7-1-17(2-8-21)24(27)28/h1-8,16,19,22,25-26H,9-15H2/t19-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol has a molecular weight of 465.53 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol is sourced from PubChem (CID 70001665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).