3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate

C20H20NO6S- — CID 9238932

IUPAC3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
InChIInChI=1S/C20H21NO6S/c22-19(23)10-5-14-3-7-16(8-4-14)28(24,25)21-15-6-9-17-18(13-15)27-20(26-17)11-1-2-12-20/h3-4,6-9,13,21H,1-2,5,10-12H2,(H,22,23)/p-1
InChIKeyIOUKABUFAIMSGO-UHFFFAOYSA-M
MW402.45 g/mol
LogP2.21
Rot. Bonds6

About 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate

3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate (PubChem CID 9238932) has the molecular formula C20H20NO6S- and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate
PubChem CID9238932
Molecular FormulaC20H20NO6S-
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
InChIInChI=1S/C20H21NO6S/c22-19(23)10-5-14-3-7-16(8-4-14)28(24,25)21-15-6-9-17-18(13-15)27-20(26-17)11-1-2-12-20/h3-4,6-9,13,21H,1-2,5,10-12H2,(H,22,23)/p-1
InChIKeyIOUKABUFAIMSGO-UHFFFAOYSA-M
XLogP2.21
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate?
The IUPAC name of 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate (CID 9238932) is 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate?
The canonical SMILES for 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate is O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1.
What is the InChIKey of 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate?
The InChIKey is IOUKABUFAIMSGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21NO6S/c22-19(23)10-5-14-3-7-16(8-4-14)28(24,25)21-15-6-9-17-18(13-15)27-20(26-17)11-1-2-12-20/h3-4,6-9,13,21H,1-2,5,10-12H2,(H,22,23)/p-1.
What are the key properties of 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate?
3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate has a molecular weight of 402.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 9238932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).