ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate

C35H38N2O5S — CID 139943895

IUPACethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(OCC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C35H38N2O5S/c1-2-41-35(38)32-16-14-31(15-17-32)30-12-10-27(11-13-30)24-37(25-29-9-6-22-36-23-29)43(39,40)34-20-18-33(19-21-34)42-26-28-7-4-3-5-8-28/h6,9-23,28H,2-5,7-8,24-26H2,1H3
InChIKeyAMDJKYOFBRYJJF-UHFFFAOYSA-N
MW598.77 g/mol
LogP7.28
Rot. Bonds12

About ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate

ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate (PubChem CID 139943895) has the molecular formula C35H38N2O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate
PubChem CID139943895
Molecular FormulaC35H38N2O5S
Molecular Weight598.77 g/mol
Exact Mass598.25
IUPAC Nameethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(OCC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C35H38N2O5S/c1-2-41-35(38)32-16-14-31(15-17-32)30-12-10-27(11-13-30)24-37(25-29-9-6-22-36-23-29)43(39,40)34-20-18-33(19-21-34)42-26-28-7-4-3-5-8-28/h6,9-23,28H,2-5,7-8,24-26H2,1H3
InChIKeyAMDJKYOFBRYJJF-UHFFFAOYSA-N
XLogP7.28
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate (CID 139943895) is ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(OCC4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate?
The InChIKey is AMDJKYOFBRYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5S/c1-2-41-35(38)32-16-14-31(15-17-32)30-12-10-27(11-13-30)24-37(25-29-9-6-22-36-23-29)43(39,40)34-20-18-33(19-21-34)42-26-28-7-4-3-5-8-28/h6,9-23,28H,2-5,7-8,24-26H2,1H3.
What are the key properties of ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate?
ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate has a molecular weight of 598.77 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[[4-(cyclohexylmethoxy)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 139943895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).