N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C23H22N2O6S2 — CID 130431466

IUPACN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1scc2c1OCCO2
InChIInChI=1S/C23H22N2O6S2/c26-23(22-21-20(14-32-22)30-9-10-31-21)24-12-15-1-3-16(4-2-15)13-25-33(27,28)18-5-6-19-17(11-18)7-8-29-19/h1-6,11,14,25H,7-10,12-13H2,(H,24,26)
InChIKeyWCLRBHZXXFAPCR-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.86
Rot. Bonds7

About N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 130431466) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID130431466
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1scc2c1OCCO2
InChIInChI=1S/C23H22N2O6S2/c26-23(22-21-20(14-32-22)30-9-10-31-21)24-12-15-1-3-16(4-2-15)13-25-33(27,28)18-5-6-19-17(11-18)7-8-29-19/h1-6,11,14,25H,7-10,12-13H2,(H,24,26)
InChIKeyWCLRBHZXXFAPCR-UHFFFAOYSA-N
XLogP2.86
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 130431466) is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1scc2c1OCCO2.
What is the InChIKey of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is WCLRBHZXXFAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c26-23(22-21-20(14-32-22)30-9-10-31-21)24-12-15-1-3-16(4-2-15)13-25-33(27,28)18-5-6-19-17(11-18)7-8-29-19/h1-6,11,14,25H,7-10,12-13H2,(H,24,26).
What are the key properties of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 130431466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).