ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate

C31H32N4O6S — CID 71140216

IUPACethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
SMILESCCOC(=O)CC(CS(=O)(=O)c1ccc(OCc2cccc(NC(=O)NCc3cccnc3)c2)cc1)c1cccnc1
InChIInChI=1S/C31H32N4O6S/c1-2-40-30(36)17-26(25-8-5-15-33-20-25)22-42(38,39)29-12-10-28(11-13-29)41-21-23-6-3-9-27(16-23)35-31(37)34-19-24-7-4-14-32-18-24/h3-16,18,20,26H,2,17,19,21-22H2,1H3,(H2,34,35,37)
InChIKeyYCPNHARREGFQES-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.89
Rot. Bonds13

About ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate

ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate (PubChem CID 71140216) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
PubChem CID71140216
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Nameethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
SMILESCCOC(=O)CC(CS(=O)(=O)c1ccc(OCc2cccc(NC(=O)NCc3cccnc3)c2)cc1)c1cccnc1
InChIInChI=1S/C31H32N4O6S/c1-2-40-30(36)17-26(25-8-5-15-33-20-25)22-42(38,39)29-12-10-28(11-13-29)41-21-23-6-3-9-27(16-23)35-31(37)34-19-24-7-4-14-32-18-24/h3-16,18,20,26H,2,17,19,21-22H2,1H3,(H2,34,35,37)
InChIKeyYCPNHARREGFQES-UHFFFAOYSA-N
XLogP4.89
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate with MolForge

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61346078
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214
1-[3-[1-(methylamino)ethyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61340343
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741
ethyl 2-[4-(pyridin-3-ylmethylsulfamoyl)phenoxy]acetate
CID 1082995
1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea
CID 167776675
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
ethyl 3-pyridin-3-ylpentanoate
CID 171747994

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate?
The IUPAC name of ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate (CID 71140216) is ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate?
The canonical SMILES for ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate is CCOC(=O)CC(CS(=O)(=O)c1ccc(OCc2cccc(NC(=O)NCc3cccnc3)c2)cc1)c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate?
The InChIKey is YCPNHARREGFQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-2-40-30(36)17-26(25-8-5-15-33-20-25)22-42(38,39)29-12-10-28(11-13-29)41-21-23-6-3-9-27(16-23)35-31(37)34-19-24-7-4-14-32-18-24/h3-16,18,20,26H,2,17,19,21-22H2,1H3,(H2,34,35,37).
What are the key properties of ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate?
ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate has a molecular weight of 588.69 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate is sourced from PubChem (CID 71140216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).