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

C26H33Cl2N3O5S — CID 42639966

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C26H31N3O5S.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
InChIKeyGYUYCTJRLJNMGO-ASMAMLKCSA-N
MW570.54 g/mol
LogP3.93
Rot. Bonds11

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

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (PubChem CID 42639966) has the molecular formula C26H33Cl2N3O5S and a molecular weight of 570.54 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
PubChem CID42639966
Molecular FormulaC26H33Cl2N3O5S
Molecular Weight570.54 g/mol
Exact Mass569.15
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C26H31N3O5S.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
InChIKeyGYUYCTJRLJNMGO-ASMAMLKCSA-N
XLogP3.93
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 53.93
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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Related Compounds

(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24893964
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895261
4-(2-{[(2R)-2-(6-Amino-3-pyridinyl)-2-hydroxyethyl]amino}ethyl)-3-(cyclohexyloxy)-4-biphenylcarboxylic acid
CID 24895263
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 42639492
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44560792
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 44560793
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560794
N-((2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-2-methoxy-6-(3-(pyridin-3-yl)propoxy)benzamide
CID 52948369
4-[4-[2-[[(2R)-2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide
CID 16223045
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide
CID 44565907
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
CID 44565908
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
CID 44565930

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-yloxybenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (CID 42639966) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;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-yloxybenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is CC(C)Oc1cc(-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-yloxybenzamide;dihydrochloride?
The InChIKey is GYUYCTJRLJNMGO-ASMAMLKCSA-N. The full InChI is InChI=1S/C26H31N3O5S.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-yloxybenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride has a molecular weight of 570.54 g/mol, XLogP of 3.93, 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-yloxybenzamide;dihydrochloride is sourced from PubChem (CID 42639966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).