7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran

C23H24NO5S- — CID 56974954

IUPAC7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
SMILESO=C(O)C(CCCc1ccccc1)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)[O-]
InChIInChI=1S/C23H25NO5S/c25-23(26)20(11-6-9-16-7-2-1-3-8-16)24(30(27)28)17-13-14-19-18-10-4-5-12-21(18)29-22(19)15-17/h1-3,7-8,13-15,20H,4-6,9-12H2,(H,25,26)(H,27,28)/p-1
InChIKeyHDFCUIMUPAZZIJ-UHFFFAOYSA-M
MW426.51 g/mol
LogP4.39
Rot. Bonds8

About 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran

7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran (PubChem CID 56974954) has the molecular formula C23H24NO5S- and a molecular weight of 426.51 g/mol. Its IUPAC name is 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran.

Molecular Properties

Compound Name7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
PubChem CID56974954
Molecular FormulaC23H24NO5S-
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
SMILESO=C(O)C(CCCc1ccccc1)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)[O-]
InChIInChI=1S/C23H25NO5S/c25-23(26)20(11-6-9-16-7-2-1-3-8-16)24(30(27)28)17-13-14-19-18-10-4-5-12-21(18)29-22(19)15-17/h1-3,7-8,13-15,20H,4-6,9-12H2,(H,25,26)(H,27,28)/p-1
InChIKeyHDFCUIMUPAZZIJ-UHFFFAOYSA-M
XLogP4.39
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran?
The IUPAC name of 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran (CID 56974954) is 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran.
What is the SMILES notation for 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran?
The canonical SMILES for 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran is O=C(O)C(CCCc1ccccc1)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)[O-].
What is the InChIKey of 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran?
The InChIKey is HDFCUIMUPAZZIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25NO5S/c25-23(26)20(11-6-9-16-7-2-1-3-8-16)24(30(27)28)17-13-14-19-18-10-4-5-12-21(18)29-22(19)15-17/h1-3,7-8,13-15,20H,4-6,9-12H2,(H,25,26)(H,27,28)/p-1.
What are the key properties of 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran?
7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran has a molecular weight of 426.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran is sourced from PubChem (CID 56974954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).