N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride

C28H38Cl2N4O3S — CID 45261482

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C28H36N4O3S.2ClH/c1-28(2,30-21-27(33)25-9-6-16-29-20-25)19-22-10-12-26(13-11-22)31-36(34,35)32-17-14-24(15-18-32)23-7-4-3-5-8-23;;/h3-13,16,20,24,27,30-31,33H,14-15,17-19,21H2,1-2H3;2*1H/t27-;;/m0../s1
InChIKeyFZFFZAQYCCWUBQ-LPCSYZHESA-N
MW581.61 g/mol
LogP5.11
Rot. Bonds10

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride (PubChem CID 45261482) has the molecular formula C28H38Cl2N4O3S and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride
PubChem CID45261482
Molecular FormulaC28H38Cl2N4O3S
Molecular Weight581.61 g/mol
Exact Mass580.20
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C28H36N4O3S.2ClH/c1-28(2,30-21-27(33)25-9-6-16-29-20-25)19-22-10-12-26(13-11-22)31-36(34,35)32-17-14-24(15-18-32)23-7-4-3-5-8-23;;/h3-13,16,20,24,27,30-31,33H,14-15,17-19,21H2,1-2H3;2*1H/t27-;;/m0../s1
InChIKeyFZFFZAQYCCWUBQ-LPCSYZHESA-N
XLogP5.11
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 44335497
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-iodo-benzenesulfonamide
CID 44303192
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-isopropyl-benzenesulfonamide
CID 44335499
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride
CID 45261471
4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride
CID 45261478
(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride
CID 45261490
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride
CID 45261498
3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
CID 45261506
(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
CID 45261507
3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride
CID 45261508
(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261519
(3S,5R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-3,5-dimethylpiperidine-1-sulfonamide;dihydrochloride
CID 45261520

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride (CID 45261482) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride is CC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride?
The InChIKey is FZFFZAQYCCWUBQ-LPCSYZHESA-N. The full InChI is InChI=1S/C28H36N4O3S.2ClH/c1-28(2,30-21-27(33)25-9-6-16-29-20-25)19-22-10-12-26(13-11-22)31-36(34,35)32-17-14-24(15-18-32)23-7-4-3-5-8-23;;/h3-13,16,20,24,27,30-31,33H,14-15,17-19,21H2,1-2H3;2*1H/t27-;;/m0../s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride has a molecular weight of 581.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).