N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide

C26H32N2O4S — CID 4055807

IUPACN-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIInChI=1S/C26H32N2O4S/c1-5-27(17-21-9-7-6-8-10-21)26(29)25-20(4)23-14-22(11-12-24(23)32-25)33(30,31)28-15-18(2)13-19(3)16-28/h6-12,14,18-19H,5,13,15-17H2,1-4H3
InChIKeyZNHNBEXEBBBFMB-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.07
Rot. Bonds6

About N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide

N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4055807) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4055807
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIInChI=1S/C26H32N2O4S/c1-5-27(17-21-9-7-6-8-10-21)26(29)25-20(4)23-14-22(11-12-24(23)32-25)33(30,31)28-15-18(2)13-19(3)16-28/h6-12,14,18-19H,5,13,15-17H2,1-4H3
InChIKeyZNHNBEXEBBBFMB-UHFFFAOYSA-N
XLogP5.07
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide (CID 4055807) is N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide is CCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C.
What is the InChIKey of N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ZNHNBEXEBBBFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-5-27(17-21-9-7-6-8-10-21)26(29)25-20(4)23-14-22(11-12-24(23)32-25)33(30,31)28-15-18(2)13-19(3)16-28/h6-12,14,18-19H,5,13,15-17H2,1-4H3.
What are the key properties of N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethyl-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4055807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).