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

C17H26Cl2N4O3S — CID 45261506

IUPAC3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
SMILESCN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C17H24N4O3S.2ClH/c1-21(2)25(23,24)20-16-7-5-14(6-8-16)9-11-19-13-17(22)15-4-3-10-18-12-15;;/h3-8,10,12,17,19-20,22H,9,11,13H2,1-2H3;2*1H/t17-;;/m0../s1
InChIKeyPFFKGUHVWDPEQW-RMRYJAPISA-N
MW437.39 g/mol
LogP2.01
Rot. Bonds9

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

3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride (PubChem CID 45261506) has the molecular formula C17H26Cl2N4O3S and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
PubChem CID45261506
Molecular FormulaC17H26Cl2N4O3S
Molecular Weight437.39 g/mol
Exact Mass436.11
IUPAC Name3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
SMILESCN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C17H24N4O3S.2ClH/c1-21(2)25(23,24)20-16-7-5-14(6-8-16)9-11-19-13-17(22)15-4-3-10-18-12-15;;/h3-8,10,12,17,19-20,22H,9,11,13H2,1-2H3;2*1H/t17-;;/m0../s1
InChIKeyPFFKGUHVWDPEQW-RMRYJAPISA-N
XLogP2.01
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
The IUPAC name of 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride (CID 45261506) is 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride is CN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl.
What is the InChIKey of 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
The InChIKey is PFFKGUHVWDPEQW-RMRYJAPISA-N. The full InChI is InChI=1S/C17H24N4O3S.2ClH/c1-21(2)25(23,24)20-16-7-5-14(6-8-16)9-11-19-13-17(22)15-4-3-10-18-12-15;;/h3-8,10,12,17,19-20,22H,9,11,13H2,1-2H3;2*1H/t17-;;/m0../s1.
What are the key properties of 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride has a molecular weight of 437.39 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride is sourced from PubChem (CID 45261506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).