3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate

C22H28N2O5S — CID 16657769

IUPAC3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
SMILESCC(C)CCOC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H28N2O5S/c1-16(2)10-13-28-22(25)17-14-19(24-11-6-7-12-24)21(20(15-17)30(23,26)27)29-18-8-4-3-5-9-18/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,23,26,27)
InChIKeyOIIASDPUPVUQDO-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.93
Rot. Bonds8

About 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate

3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate (PubChem CID 16657769) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
PubChem CID16657769
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
SMILESCC(C)CCOC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H28N2O5S/c1-16(2)10-13-28-22(25)17-14-19(24-11-6-7-12-24)21(20(15-17)30(23,26)27)29-18-8-4-3-5-9-18/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,23,26,27)
InChIKeyOIIASDPUPVUQDO-UHFFFAOYSA-N
XLogP3.93
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate?
The IUPAC name of 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate (CID 16657769) is 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate?
The canonical SMILES for 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate is CC(C)CCOC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate?
The InChIKey is OIIASDPUPVUQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(2)10-13-28-22(25)17-14-19(24-11-6-7-12-24)21(20(15-17)30(23,26)27)29-18-8-4-3-5-9-18/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,23,26,27).
What are the key properties of 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate?
3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate has a molecular weight of 432.54 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 16657769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).