4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride

C29H38Cl2N4O5S — CID 44565930

IUPAC4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
InChIInChI=1S/C29H36N4O5S.2ClH/c1-39(36,37)33-29(35)24-12-11-22(17-28(24)38-23-5-3-2-4-6-23)21-9-7-20(8-10-21)13-15-32-19-27(34)25-18-31-16-14-26(25)30;;/h7-12,14,16-18,23,27,32,34H,2-6,13,15,19H2,1H3,(H2,30,31)(H,33,35);2*1H/t27-;;/m0../s1
InChIKeyBOOVWZSHSWNDCQ-LPCSYZHESA-N
MW625.62 g/mol
LogP4.44
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 44565930) has the molecular formula C29H38Cl2N4O5S and a molecular weight of 625.62 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
PubChem CID44565930
Molecular FormulaC29H38Cl2N4O5S
Molecular Weight625.62 g/mol
Exact Mass624.19
IUPAC Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
InChIInChI=1S/C29H36N4O5S.2ClH/c1-39(36,37)33-29(35)24-12-11-22(17-28(24)38-23-5-3-2-4-6-23)21-9-7-20(8-10-21)13-15-32-19-27(34)25-18-31-16-14-26(25)30;;/h7-12,14,16-18,23,27,32,34H,2-6,13,15,19H2,1H3,(H2,30,31)(H,33,35);2*1H/t27-;;/m0../s1
InChIKeyBOOVWZSHSWNDCQ-LPCSYZHESA-N
XLogP4.44
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
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
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-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
CID 42639966
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-propan-2-yloxybenzoic acid
CID 44591506
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 44591508
(R)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)-3-isopropoxybiphenyl-4-carboxylic acid
CID 24895783

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride (CID 44565930) is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is BOOVWZSHSWNDCQ-LPCSYZHESA-N. The full InChI is InChI=1S/C29H36N4O5S.2ClH/c1-39(36,37)33-29(35)24-12-11-22(17-28(24)38-23-5-3-2-4-6-23)21-9-7-20(8-10-21)13-15-32-19-27(34)25-18-31-16-14-26(25)30;;/h7-12,14,16-18,23,27,32,34H,2-6,13,15,19H2,1H3,(H2,30,31)(H,33,35);2*1H/t27-;;/m0../s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 625.62 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 44565930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).