4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

C23H27NO6S — CID 18984934

IUPAC4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESO=C(O)CCCc1cccc2c1OC1CC(O)C(CNS(=O)(=O)Cc3ccccc3)C21
InChIInChI=1S/C23H27NO6S/c25-19-12-20-22(17-10-4-8-16(23(17)30-20)9-5-11-21(26)27)18(19)13-24-31(28,29)14-15-6-2-1-3-7-15/h1-4,6-8,10,18-20,22,24-25H,5,9,11-14H2,(H,26,27)
InChIKeyALOJKUVCGJBPCC-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.44
Rot. Bonds9

About 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (PubChem CID 18984934) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
PubChem CID18984934
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESO=C(O)CCCc1cccc2c1OC1CC(O)C(CNS(=O)(=O)Cc3ccccc3)C21
InChIInChI=1S/C23H27NO6S/c25-19-12-20-22(17-10-4-8-16(23(17)30-20)9-5-11-21(26)27)18(19)13-24-31(28,29)14-15-6-2-1-3-7-15/h1-4,6-8,10,18-20,22,24-25H,5,9,11-14H2,(H,26,27)
InChIKeyALOJKUVCGJBPCC-UHFFFAOYSA-N
XLogP2.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The IUPAC name of 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (CID 18984934) is 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The canonical SMILES for 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is O=C(O)CCCc1cccc2c1OC1CC(O)C(CNS(=O)(=O)Cc3ccccc3)C21.
What is the InChIKey of 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The InChIKey is ALOJKUVCGJBPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c25-19-12-20-22(17-10-4-8-16(23(17)30-20)9-5-11-21(26)27)18(19)13-24-31(28,29)14-15-6-2-1-3-7-15/h1-4,6-8,10,18-20,22,24-25H,5,9,11-14H2,(H,26,27).
What are the key properties of 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid has a molecular weight of 445.54 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is sourced from PubChem (CID 18984934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).