methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate

C17H20N2O5S2 — CID 91629850

IUPACmethyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NC(c1cccnc1)C1CCOCC1
InChIInChI=1S/C17H20N2O5S2/c1-23-17(20)16-14(6-10-25-16)26(21,22)19-15(12-4-8-24-9-5-12)13-3-2-7-18-11-13/h2-3,6-7,10-12,15,19H,4-5,8-9H2,1H3
InChIKeyPBDNHOYOHJSHRR-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.38
Rot. Bonds6

About methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 91629850) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID91629850
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Namemethyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NC(c1cccnc1)C1CCOCC1
InChIInChI=1S/C17H20N2O5S2/c1-23-17(20)16-14(6-10-25-16)26(21,22)19-15(12-4-8-24-9-5-12)13-3-2-7-18-11-13/h2-3,6-7,10-12,15,19H,4-5,8-9H2,1H3
InChIKeyPBDNHOYOHJSHRR-UHFFFAOYSA-N
XLogP2.38
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate (CID 91629850) is methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NC(c1cccnc1)C1CCOCC1.
What is the InChIKey of methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is PBDNHOYOHJSHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-23-17(20)16-14(6-10-25-16)26(21,22)19-15(12-4-8-24-9-5-12)13-3-2-7-18-11-13/h2-3,6-7,10-12,15,19H,4-5,8-9H2,1H3.
What are the key properties of methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 91629850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).