4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

C26H32N4O5S — CID 44565908

IUPAC4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H32N4O5S/c1-17(2)35-25-14-20(8-9-21(25)26(32)30-36(3,33)34)19-6-4-18(5-7-19)10-12-29-16-24(31)22-15-28-13-11-23(22)27/h4-9,11,13-15,17,24,29,31H,10,12,16H2,1-3H3,(H2,27,28)(H,30,32)/t24-/m0/s1
InChIKeyZOEWKLNYTOCOCA-DEOSSOPVSA-N
MW512.63 g/mol
LogP2.67
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (PubChem CID 44565908) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
PubChem CID44565908
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H32N4O5S/c1-17(2)35-25-14-20(8-9-21(25)26(32)30-36(3,33)34)19-6-4-18(5-7-19)10-12-29-16-24(31)22-15-28-13-11-23(22)27/h4-9,11,13-15,17,24,29,31H,10,12,16H2,1-3H3,(H2,27,28)(H,30,32)/t24-/m0/s1
InChIKeyZOEWKLNYTOCOCA-DEOSSOPVSA-N
XLogP2.67
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide with MolForge

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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]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
CID 44565930
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]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (CID 44565908) is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The InChIKey is ZOEWKLNYTOCOCA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-17(2)35-25-14-20(8-9-21(25)26(32)30-36(3,33)34)19-6-4-18(5-7-19)10-12-29-16-24(31)22-15-28-13-11-23(22)27/h4-9,11,13-15,17,24,29,31H,10,12,16H2,1-3H3,(H2,27,28)(H,30,32)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide has a molecular weight of 512.63 g/mol, XLogP of 2.67, 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]-N-methylsulfonyl-2-propan-2-yloxybenzamide is sourced from PubChem (CID 44565908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).