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

C25H30N4O5S — CID 44565907

IUPAC4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide
SMILESCCOc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C25H30N4O5S/c1-3-34-24-14-19(8-9-20(24)25(31)29-35(2,32)33)18-6-4-17(5-7-18)10-12-28-16-23(30)21-15-27-13-11-22(21)26/h4-9,11,13-15,23,28,30H,3,10,12,16H2,1-2H3,(H2,26,27)(H,29,31)/t23-/m0/s1
InChIKeyMNNKHSCZTWBKSS-QHCPKHFHSA-N
MW498.61 g/mol
LogP2.28
Rot. Bonds11

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

4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide (PubChem CID 44565907) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide
PubChem CID44565907
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide
SMILESCCOc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C25H30N4O5S/c1-3-34-24-14-19(8-9-20(24)25(31)29-35(2,32)33)18-6-4-17(5-7-18)10-12-28-16-23(30)21-15-27-13-11-22(21)26/h4-9,11,13-15,23,28,30H,3,10,12,16H2,1-2H3,(H2,26,27)(H,29,31)/t23-/m0/s1
InChIKeyMNNKHSCZTWBKSS-QHCPKHFHSA-N
XLogP2.28
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide (CID 44565907) is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide is CCOc1cc(-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]-2-ethoxy-N-methylsulfonylbenzamide?
The InChIKey is MNNKHSCZTWBKSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-3-34-24-14-19(8-9-20(24)25(31)29-35(2,32)33)18-6-4-17(5-7-18)10-12-28-16-23(30)21-15-27-13-11-22(21)26/h4-9,11,13-15,23,28,30H,3,10,12,16H2,1-2H3,(H2,26,27)(H,29,31)/t23-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide?
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-ethoxy-N-methylsulfonylbenzamide has a molecular weight of 498.61 g/mol, XLogP of 2.28, 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-ethoxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 44565907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).