(1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride

C20H32Cl2N4O4S — CID 45261521

IUPAC(1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
SMILESCOCCNS(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C20H30N4O4S.2ClH/c1-20(2,22-15-19(25)17-5-4-10-21-14-17)13-16-6-8-18(9-7-16)24-29(26,27)23-11-12-28-3;;/h4-10,14,19,22-25H,11-13,15H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyMDDZSFACWZXOOC-TXEPZDRESA-N
MW495.47 g/mol
LogP2.46
Rot. Bonds12

About (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride

(1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride (PubChem CID 45261521) has the molecular formula C20H32Cl2N4O4S and a molecular weight of 495.47 g/mol. Its IUPAC name is (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride.

Molecular Properties

Compound Name(1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
PubChem CID45261521
Molecular FormulaC20H32Cl2N4O4S
Molecular Weight495.47 g/mol
Exact Mass494.15
IUPAC Name(1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
SMILESCOCCNS(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C20H30N4O4S.2ClH/c1-20(2,22-15-19(25)17-5-4-10-21-14-17)13-16-6-8-18(9-7-16)24-29(26,27)23-11-12-28-3;;/h4-10,14,19,22-25H,11-13,15H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyMDDZSFACWZXOOC-TXEPZDRESA-N
XLogP2.46
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 52.46
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

2-[[1-[4-(cyclohexylmethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 22326558
(1R)-2-[[1-[4-(2,3-dihydro-1H-inden-1-ylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 10184339
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide
CID 10181318
(1R)-2-[[1-[4-[(1-benzylpiperidin-4-yl)sulfamoylamino]phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 10209006
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide
CID 10301056
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261523
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
CID 10279208
(1S)-2-(methylamino)-1-pyridin-3-ylethanol
CID 10171254
2-(2-methoxyethylsulfamoylamino)pyridin-3-ol
CID 114815576
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
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
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 70271628

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
The IUPAC name of (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride (CID 45261521) is (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride.
What is the SMILES notation for (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
The canonical SMILES for (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride is COCCNS(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl.
What is the InChIKey of (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
The InChIKey is MDDZSFACWZXOOC-TXEPZDRESA-N. The full InChI is InChI=1S/C20H30N4O4S.2ClH/c1-20(2,22-15-19(25)17-5-4-10-21-14-17)13-16-6-8-18(9-7-16)24-29(26,27)23-11-12-28-3;;/h4-10,14,19,22-25H,11-13,15H2,1-3H3;2*1H/t19-;;/m0../s1.
What are the key properties of (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
(1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride has a molecular weight of 495.47 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[1-[4-(2-methoxyethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride is sourced from PubChem (CID 45261521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).