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

C29H37Cl2N3O5S — CID 42639492

IUPAC2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIInChI=1S/C29H35N3O5S.2ClH/c1-38(35,36)32-29(34)26-14-13-23(18-28(26)37-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-27(33)24-6-5-16-30-19-24;;/h5-6,9-14,16,18-19,25,27,31,33H,2-4,7-8,15,17,20H2,1H3,(H,32,34);2*1H/t27-;;/m0../s1
InChIKeyZUIRACGVBZOKRD-LPCSYZHESA-N
MW610.60 g/mol
LogP4.86
Rot. Bonds11

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

2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 42639492) has the molecular formula C29H37Cl2N3O5S and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
PubChem CID42639492
Molecular FormulaC29H37Cl2N3O5S
Molecular Weight610.60 g/mol
Exact Mass609.18
IUPAC Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIInChI=1S/C29H35N3O5S.2ClH/c1-38(35,36)32-29(34)26-14-13-23(18-28(26)37-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-27(33)24-6-5-16-30-19-24;;/h5-6,9-14,16,18-19,25,27,31,33H,2-4,7-8,15,17,20H2,1H3,(H,32,34);2*1H/t27-;;/m0../s1
InChIKeyZUIRACGVBZOKRD-LPCSYZHESA-N
XLogP4.86
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.60
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride (CID 42639492) is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is ZUIRACGVBZOKRD-LPCSYZHESA-N. The full InChI is InChI=1S/C29H35N3O5S.2ClH/c1-38(35,36)32-29(34)26-14-13-23(18-28(26)37-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-27(33)24-6-5-16-30-19-24;;/h5-6,9-14,16,18-19,25,27,31,33H,2-4,7-8,15,17,20H2,1H3,(H,32,34);2*1H/t27-;;/m0../s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 610.60 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 42639492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).