3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane

C33H37ClN2O6S — CID 143936348

IUPAC3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane
SMILESCC.CC(=O)N(Cc1cc(C)ccc1OCCCOS(=O)(=O)c1ccc(C)cc1)c1cccnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN2O6S.C2H6/c1-22-7-14-28(15-8-22)41(36,37)39-19-5-18-38-30-16-9-23(2)20-25(30)21-34(24(3)35)29-6-4-17-33-31(29)40-27-12-10-26(32)11-13-27;1-2/h4,6-17,20H,5,18-19,21H2,1-3H3;1-2H3
InChIKeyOIFNVAONFZNJBT-UHFFFAOYSA-N
MW625.19 g/mol
LogP7.90
Rot. Bonds12

About 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane

3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane (PubChem CID 143936348) has the molecular formula C33H37ClN2O6S and a molecular weight of 625.19 g/mol. Its IUPAC name is 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane.

Molecular Properties

Compound Name3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane
PubChem CID143936348
Molecular FormulaC33H37ClN2O6S
Molecular Weight625.19 g/mol
Exact Mass624.21
IUPAC Name3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane
SMILESCC.CC(=O)N(Cc1cc(C)ccc1OCCCOS(=O)(=O)c1ccc(C)cc1)c1cccnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN2O6S.C2H6/c1-22-7-14-28(15-8-22)41(36,37)39-19-5-18-38-30-16-9-23(2)20-25(30)21-34(24(3)35)29-6-4-17-33-31(29)40-27-12-10-26(32)11-13-27;1-2/h4,6-17,20H,5,18-19,21H2,1-3H3;1-2H3
InChIKeyOIFNVAONFZNJBT-UHFFFAOYSA-N
XLogP7.90
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.19
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[[5-ethyl-2-(fluoromethoxy)phenyl]methyl]acetamide
CID 70919061
N-[2-(4-chloro-2-fluorophenoxy)-3-pyridinyl]-N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-[2-(2-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 160894769
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 159302896
[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate
CID 174724479
N-[(2-ethoxy-5-methoxyphenyl)methyl]-N-[2-(5-fluorocyclopenta-1,4-dien-1-yl)oxy-3-pyridinyl]acetamide
CID 91408389
N-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[[2-(furan-2-ylmethoxy)-5-methoxyphenyl]methyl]acetamide
CID 91567062
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate
CID 89100639
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]-N-[2-[(4-methoxyphenyl)methyl]-3-pyridinyl]acetamide
CID 70919054
5-chloro-2-[3-(4-chloro-2-fluoro-6-iodophenoxy)propoxy]-1-fluoro-3-iodobenzene;4-chloro-2-fluoro-6-iodophenol;3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 159265659

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane?
The IUPAC name of 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane (CID 143936348) is 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane.
What is the SMILES notation for 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane?
The canonical SMILES for 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane is CC.CC(=O)N(Cc1cc(C)ccc1OCCCOS(=O)(=O)c1ccc(C)cc1)c1cccnc1Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane?
The InChIKey is OIFNVAONFZNJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O6S.C2H6/c1-22-7-14-28(15-8-22)41(36,37)39-19-5-18-38-30-16-9-23(2)20-25(30)21-34(24(3)35)29-6-4-17-33-31(29)40-27-12-10-26(32)11-13-27;1-2/h4,6-17,20H,5,18-19,21H2,1-3H3;1-2H3.
What are the key properties of 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane?
3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane has a molecular weight of 625.19 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[acetyl-[2-(4-chlorophenoxy)-3-pyridinyl]amino]methyl]-4-methylphenoxy]propyl 4-methylbenzenesulfonate;ethane is sourced from PubChem (CID 143936348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).