2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane

C23H30N2O6S — CID 57229146

IUPAC2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane
SMILESCC(C(=O)NOC1CCCCO1)C(C)(C)N(c1ccc(Oc2ccccc2)cc1)S(=O)O
InChIInChI=1S/C23H30N2O6S/c1-17(22(26)24-31-21-11-7-8-16-29-21)23(2,3)25(32(27)28)18-12-14-20(15-13-18)30-19-9-5-4-6-10-19/h4-6,9-10,12-15,17,21H,7-8,11,16H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyITORXCBYTUFSJX-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.41
Rot. Bonds9

About 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane

2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane (PubChem CID 57229146) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane.

Molecular Properties

Compound Name2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane
PubChem CID57229146
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane
SMILESCC(C(=O)NOC1CCCCO1)C(C)(C)N(c1ccc(Oc2ccccc2)cc1)S(=O)O
InChIInChI=1S/C23H30N2O6S/c1-17(22(26)24-31-21-11-7-8-16-29-21)23(2,3)25(32(27)28)18-12-14-20(15-13-18)30-19-9-5-4-6-10-19/h4-6,9-10,12-15,17,21H,7-8,11,16H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyITORXCBYTUFSJX-UHFFFAOYSA-N
XLogP4.41
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane?
The IUPAC name of 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane (CID 57229146) is 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane.
What is the SMILES notation for 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane?
The canonical SMILES for 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane is CC(C(=O)NOC1CCCCO1)C(C)(C)N(c1ccc(Oc2ccccc2)cc1)S(=O)O.
What is the InChIKey of 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane?
The InChIKey is ITORXCBYTUFSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-17(22(26)24-31-21-11-7-8-16-29-21)23(2,3)25(32(27)28)18-12-14-20(15-13-18)30-19-9-5-4-6-10-19/h4-6,9-10,12-15,17,21H,7-8,11,16H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane?
2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane has a molecular weight of 462.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dimethyl-3-(4-phenoxy-N-sulfinoanilino)butanoyl]amino]oxyoxane is sourced from PubChem (CID 57229146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).