3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride

C12H12Cl2N2O5S2 — CID 163714496

IUPAC3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride
SMILESCOCN(c1onc(C)c1CCl)S(=O)(=O)c1ccsc1C(=O)Cl
InChIInChI=1S/C12H12Cl2N2O5S2/c1-7-8(5-13)12(21-15-7)16(6-20-2)23(18,19)9-3-4-22-10(9)11(14)17/h3-4H,5-6H2,1-2H3
InChIKeyKMDQUUMCYGCFPK-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.96
Rot. Bonds7

About 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride

3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride (PubChem CID 163714496) has the molecular formula C12H12Cl2N2O5S2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride
PubChem CID163714496
Molecular FormulaC12H12Cl2N2O5S2
Molecular Weight399.28 g/mol
Exact Mass397.96
IUPAC Name3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride
SMILESCOCN(c1onc(C)c1CCl)S(=O)(=O)c1ccsc1C(=O)Cl
InChIInChI=1S/C12H12Cl2N2O5S2/c1-7-8(5-13)12(21-15-7)16(6-20-2)23(18,19)9-3-4-22-10(9)11(14)17/h3-4H,5-6H2,1-2H3
InChIKeyKMDQUUMCYGCFPK-UHFFFAOYSA-N
XLogP2.96
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride?
The IUPAC name of 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride (CID 163714496) is 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride.
What is the SMILES notation for 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride?
The canonical SMILES for 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride is COCN(c1onc(C)c1CCl)S(=O)(=O)c1ccsc1C(=O)Cl.
What is the InChIKey of 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride?
The InChIKey is KMDQUUMCYGCFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O5S2/c1-7-8(5-13)12(21-15-7)16(6-20-2)23(18,19)9-3-4-22-10(9)11(14)17/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride?
3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride has a molecular weight of 399.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-3-methyl-1,2-oxazol-5-yl]-(methoxymethyl)sulfamoyl]thiophene-2-carbonyl chloride is sourced from PubChem (CID 163714496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).