4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride

C27H35Cl2N3O4S — CID 42639651

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C27H33N3O4S.2ClH/c1-19(2)15-24-16-22(10-11-25(24)27(32)30-35(3,33)34)21-8-6-20(7-9-21)12-14-29-18-26(31)23-5-4-13-28-17-23;;/h4-11,13,16-17,19,26,29,31H,12,14-15,18H2,1-3H3,(H,30,32);2*1H/t26-;;/m0../s1
InChIKeyZMGPCBPVOLCPPG-ROPHLPQBSA-N
MW568.57 g/mol
LogP4.35
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 42639651) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride
PubChem CID42639651
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C27H33N3O4S.2ClH/c1-19(2)15-24-16-22(10-11-25(24)27(32)30-35(3,33)34)21-8-6-20(7-9-21)12-14-29-18-26(31)23-5-4-13-28-17-23;;/h4-11,13,16-17,19,26,29,31H,12,14-15,18H2,1-3H3,(H,30,32);2*1H/t26-;;/m0../s1
InChIKeyZMGPCBPVOLCPPG-ROPHLPQBSA-N
XLogP4.35
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride (CID 42639651) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride is CC(C)Cc1cc(-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]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is ZMGPCBPVOLCPPG-ROPHLPQBSA-N. The full InChI is InChI=1S/C27H33N3O4S.2ClH/c1-19(2)15-24-16-22(10-11-25(24)27(32)30-35(3,33)34)21-8-6-20(7-9-21)12-14-29-18-26(31)23-5-4-13-28-17-23;;/h4-11,13,16-17,19,26,29,31H,12,14-15,18H2,1-3H3,(H,30,32);2*1H/t26-;;/m0../s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 568.57 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 42639651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).