2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C18H25N3O6S4 — CID 87977909

IUPAC2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCc1csc(-c2ccc(C3(CC(=O)NO)CCN(S(=O)(=O)N(C)C)CCS3(=O)=O)s2)c1
InChIInChI=1S/C18H25N3O6S4/c1-13-10-15(28-12-13)14-4-5-16(29-14)18(11-17(22)19-23)6-7-21(8-9-30(18,24)25)31(26,27)20(2)3/h4-5,10,12,23H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyWSJGMBYBXPYMOK-UHFFFAOYSA-N
MW507.68 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 87977909) has the molecular formula C18H25N3O6S4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID87977909
Molecular FormulaC18H25N3O6S4
Molecular Weight507.68 g/mol
Exact Mass507.06
IUPAC Name2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCc1csc(-c2ccc(C3(CC(=O)NO)CCN(S(=O)(=O)N(C)C)CCS3(=O)=O)s2)c1
InChIInChI=1S/C18H25N3O6S4/c1-13-10-15(28-12-13)14-4-5-16(29-14)18(11-17(22)19-23)6-7-21(8-9-30(18,24)25)31(26,27)20(2)3/h4-5,10,12,23H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyWSJGMBYBXPYMOK-UHFFFAOYSA-N
XLogP1.80
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 87977909) is 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is Cc1csc(-c2ccc(C3(CC(=O)NO)CCN(S(=O)(=O)N(C)C)CCS3(=O)=O)s2)c1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is WSJGMBYBXPYMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S4/c1-13-10-15(28-12-13)14-4-5-16(29-14)18(11-17(22)19-23)6-7-21(8-9-30(18,24)25)31(26,27)20(2)3/h4-5,10,12,23H,6-9,11H2,1-3H3,(H,19,22).
What are the key properties of 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 507.68 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)-7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 87977909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).