(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride

C21H32Cl2N4O3S — CID 45261523

IUPAC(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
SMILESCl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)NC1CCCCC1
InChIInChI=1S/C21H30N4O3S.2ClH/c26-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-20(11-9-17)25-29(27,28)24-19-6-2-1-3-7-19;;/h4-5,8-11,13,15,19,21,23-26H,1-3,6-7,12,14,16H2;2*1H/t21-;;/m0../s1
InChIKeyOJKWXGULFWJOHJ-FGJQBABTSA-N
MW491.49 g/mol
LogP3.37
Rot. Bonds10

About (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride

(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride (PubChem CID 45261523) has the molecular formula C21H32Cl2N4O3S and a molecular weight of 491.49 g/mol. Its IUPAC name is (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride.

Molecular Properties

Compound Name(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
PubChem CID45261523
Molecular FormulaC21H32Cl2N4O3S
Molecular Weight491.49 g/mol
Exact Mass490.16
IUPAC Name(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
SMILESCl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)NC1CCCCC1
InChIInChI=1S/C21H30N4O3S.2ClH/c26-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-20(11-9-17)25-29(27,28)24-19-6-2-1-3-7-19;;/h4-5,8-11,13,15,19,21,23-26H,1-3,6-7,12,14,16H2;2*1H/t21-;;/m0../s1
InChIKeyOJKWXGULFWJOHJ-FGJQBABTSA-N
XLogP3.37
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(cyclopentylmethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 12017015
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
2-[[1-[4-(cyclohexylmethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 22326558
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
CID 10279208
(1R)-2-[[1-[4-[(1-benzylpiperidin-4-yl)sulfamoylamino]phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 10209006
4-[2-(3-cyclopentylpropyl)tetrazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420655
(1R)-2-[[1-[4-(2,3-dihydro-1H-inden-1-ylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 10184339
N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 67098027
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride?
The IUPAC name of (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride (CID 45261523) is (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride.
What is the SMILES notation for (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride?
The canonical SMILES for (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride is Cl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)NC1CCCCC1.
What is the InChIKey of (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride?
The InChIKey is OJKWXGULFWJOHJ-FGJQBABTSA-N. The full InChI is InChI=1S/C21H30N4O3S.2ClH/c26-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-20(11-9-17)25-29(27,28)24-19-6-2-1-3-7-19;;/h4-5,8-11,13,15,19,21,23-26H,1-3,6-7,12,14,16H2;2*1H/t21-;;/m0../s1.
What are the key properties of (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride?
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride has a molecular weight of 491.49 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride is sourced from PubChem (CID 45261523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).