3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride

C19H30Cl2N4O3S — CID 45261508

IUPAC3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride
SMILESCN(C)S(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C19H28N4O3S.2ClH/c1-19(2,21-14-18(24)16-6-5-11-20-13-16)12-15-7-9-17(10-8-15)22-27(25,26)23(3)4;;/h5-11,13,18,21-22,24H,12,14H2,1-4H3;2*1H/t18-;;/m0../s1
InChIKeyQMBXYCQDGKCPKD-NTEVMMBTSA-N
MW465.45 g/mol
LogP2.79
Rot. Bonds9

About 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride

3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride (PubChem CID 45261508) has the molecular formula C19H30Cl2N4O3S and a molecular weight of 465.45 g/mol. Its IUPAC name is 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride
PubChem CID45261508
Molecular FormulaC19H30Cl2N4O3S
Molecular Weight465.45 g/mol
Exact Mass464.14
IUPAC Name3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride
SMILESCN(C)S(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C19H28N4O3S.2ClH/c1-19(2,21-14-18(24)16-6-5-11-20-13-16)12-15-7-9-17(10-8-15)22-27(25,26)23(3)4;;/h5-11,13,18,21-22,24H,12,14H2,1-4H3;2*1H/t18-;;/m0../s1
InChIKeyQMBXYCQDGKCPKD-NTEVMMBTSA-N
XLogP2.79
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride?
The IUPAC name of 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride (CID 45261508) is 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride is CN(C)S(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl.
What is the InChIKey of 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride?
The InChIKey is QMBXYCQDGKCPKD-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H28N4O3S.2ClH/c1-19(2,21-14-18(24)16-6-5-11-20-13-16)12-15-7-9-17(10-8-15)22-27(25,26)23(3)4;;/h5-11,13,18,21-22,24H,12,14H2,1-4H3;2*1H/t18-;;/m0../s1.
What are the key properties of 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride?
3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride has a molecular weight of 465.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[[1-[4-(dimethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyridine;dihydrochloride is sourced from PubChem (CID 45261508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).