2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C26H34ClN3O8S2 — CID 87976866

IUPAC2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCN(C)S(=O)(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Oc3ccc(Cl)cc3)cc2)S(=O)(=O)CC1
InChIInChI=1S/C26H34ClN3O8S2/c1-29(2)40(34,35)30-15-14-26(39(32,33)18-16-30,19-24(31)28-38-25-5-3-4-17-36-25)20-6-10-22(11-7-20)37-23-12-8-21(27)9-13-23/h6-13,25H,3-5,14-19H2,1-2H3,(H,28,31)
InChIKeyFAEWAXUEFUTPIU-UHFFFAOYSA-N
MW616.16 g/mol
LogP3.22
Rot. Bonds9

About 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 87976866) has the molecular formula C26H34ClN3O8S2 and a molecular weight of 616.16 g/mol. Its IUPAC name is 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID87976866
Molecular FormulaC26H34ClN3O8S2
Molecular Weight616.16 g/mol
Exact Mass615.15
IUPAC Name2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCN(C)S(=O)(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Oc3ccc(Cl)cc3)cc2)S(=O)(=O)CC1
InChIInChI=1S/C26H34ClN3O8S2/c1-29(2)40(34,35)30-15-14-26(39(32,33)18-16-30,19-24(31)28-38-25-5-3-4-17-36-25)20-6-10-22(11-7-20)37-23-12-8-21(27)9-13-23/h6-13,25H,3-5,14-19H2,1-2H3,(H,28,31)
InChIKeyFAEWAXUEFUTPIU-UHFFFAOYSA-N
XLogP3.22
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.16
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 87976866) is 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is CN(C)S(=O)(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Oc3ccc(Cl)cc3)cc2)S(=O)(=O)CC1.
What is the InChIKey of 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is FAEWAXUEFUTPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O8S2/c1-29(2)40(34,35)30-15-14-26(39(32,33)18-16-30,19-24(31)28-38-25-5-3-4-17-36-25)20-6-10-22(11-7-20)37-23-12-8-21(27)9-13-23/h6-13,25H,3-5,14-19H2,1-2H3,(H,28,31).
What are the key properties of 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 616.16 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 87976866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).