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

C21H30N2O4S — CID 4130590

IUPAC5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIInChI=1S/C21H30N2O4S/c1-6-22(7-2)21(24)20-16(5)18-11-17(8-9-19(18)27-20)28(25,26)23-12-14(3)10-15(4)13-23/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3
InChIKeyJNZMNQVFIPASOT-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.89
Rot. Bonds5

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

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4130590) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4130590
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIInChI=1S/C21H30N2O4S/c1-6-22(7-2)21(24)20-16(5)18-11-17(8-9-19(18)27-20)28(25,26)23-12-14(3)10-15(4)13-23/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3
InChIKeyJNZMNQVFIPASOT-UHFFFAOYSA-N
XLogP3.89
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide (CID 4130590) is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide is CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is JNZMNQVFIPASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-6-22(7-2)21(24)20-16(5)18-11-17(8-9-19(18)27-20)28(25,26)23-12-14(3)10-15(4)13-23/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide?
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N,N-diethyl-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4130590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).