3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one

C20H22N2O4S — CID 19245125

IUPAC3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
SMILESCC1CCN(S(=O)(=O)c2ccc(NC3OC(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C20H22N2O4S/c1-14-10-12-22(13-11-14)27(24,25)16-8-6-15(7-9-16)21-19-17-4-2-3-5-18(17)20(23)26-19/h2-9,14,19,21H,10-13H2,1H3
InChIKeyFDWAALHFRUIFGE-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.39
Rot. Bonds4

About 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one

3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one (PubChem CID 19245125) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
PubChem CID19245125
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
SMILESCC1CCN(S(=O)(=O)c2ccc(NC3OC(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C20H22N2O4S/c1-14-10-12-22(13-11-14)27(24,25)16-8-6-15(7-9-16)21-19-17-4-2-3-5-18(17)20(23)26-19/h2-9,14,19,21H,10-13H2,1H3
InChIKeyFDWAALHFRUIFGE-UHFFFAOYSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one (CID 19245125) is 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one is CC1CCN(S(=O)(=O)c2ccc(NC3OC(=O)c4ccccc43)cc2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one?
The InChIKey is FDWAALHFRUIFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-10-12-22(13-11-14)27(24,25)16-8-6-15(7-9-16)21-19-17-4-2-3-5-18(17)20(23)26-19/h2-9,14,19,21H,10-13H2,1H3.
What are the key properties of 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one?
3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one has a molecular weight of 386.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 19245125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).