methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate

C25H31ClN2O5S — CID 68618191

IUPACmethyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(C)CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1
InChIInChI=1S/C25H31ClN2O5S/c1-27(34(30,31)24-8-4-3-7-22(24)25(29)32-2)16-18-13-21(14-18)33-20-10-9-19(23(26)15-20)17-28-11-5-6-12-28/h3-4,7-10,15,18,21H,5-6,11-14,16-17H2,1-2H3
InChIKeyNSNFJOIDDQOKKJ-UHFFFAOYSA-N
MW507.05 g/mol
LogP4.20
Rot. Bonds9

About methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate

methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate (PubChem CID 68618191) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
PubChem CID68618191
Molecular FormulaC25H31ClN2O5S
Molecular Weight507.05 g/mol
Exact Mass506.16
IUPAC Namemethyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(C)CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1
InChIInChI=1S/C25H31ClN2O5S/c1-27(34(30,31)24-8-4-3-7-22(24)25(29)32-2)16-18-13-21(14-18)33-20-10-9-19(23(26)15-20)17-28-11-5-6-12-28/h3-4,7-10,15,18,21H,5-6,11-14,16-17H2,1-2H3
InChIKeyNSNFJOIDDQOKKJ-UHFFFAOYSA-N
XLogP4.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.05
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate (CID 68618191) is methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(C)CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1.
What is the InChIKey of methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate?
The InChIKey is NSNFJOIDDQOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5S/c1-27(34(30,31)24-8-4-3-7-22(24)25(29)32-2)16-18-13-21(14-18)33-20-10-9-19(23(26)15-20)17-28-11-5-6-12-28/h3-4,7-10,15,18,21H,5-6,11-14,16-17H2,1-2H3.
What are the key properties of methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate?
methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate has a molecular weight of 507.05 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate is sourced from PubChem (CID 68618191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).