4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride

C26H33Cl2N3O4S2 — CID 42639653

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C26H31N3O4S2.2ClH/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22;;/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31);2*1H/t24-;;/m0../s1
InChIKeyJTPUAPFJZODIST-ASMAMLKCSA-N
MW586.61 g/mol
LogP4.65
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride (PubChem CID 42639653) has the molecular formula C26H33Cl2N3O4S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride
PubChem CID42639653
Molecular FormulaC26H33Cl2N3O4S2
Molecular Weight586.61 g/mol
Exact Mass585.13
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C26H31N3O4S2.2ClH/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22;;/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31);2*1H/t24-;;/m0../s1
InChIKeyJTPUAPFJZODIST-ASMAMLKCSA-N
XLogP4.65
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride (CID 42639653) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride is CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride?
The InChIKey is JTPUAPFJZODIST-ASMAMLKCSA-N. The full InChI is InChI=1S/C26H31N3O4S2.2ClH/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22;;/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31);2*1H/t24-;;/m0../s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride has a molecular weight of 586.61 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride is sourced from PubChem (CID 42639653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).