N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide

C17H23N3O4S — CID 72861764

IUPACN-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide
SMILESCCc1oc2c(NC(=O)N3CCN(S(C)(=O)=O)CC3)cccc2c1C
InChIInChI=1S/C17H23N3O4S/c1-4-15-12(2)13-6-5-7-14(16(13)24-15)18-17(21)19-8-10-20(11-9-19)25(3,22)23/h5-7H,4,8-11H2,1-3H3,(H,18,21)
InChIKeyHZBKIFAHHVKOLR-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.41
Rot. Bonds3

About N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide

N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide (PubChem CID 72861764) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide
PubChem CID72861764
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide
SMILESCCc1oc2c(NC(=O)N3CCN(S(C)(=O)=O)CC3)cccc2c1C
InChIInChI=1S/C17H23N3O4S/c1-4-15-12(2)13-6-5-7-14(16(13)24-15)18-17(21)19-8-10-20(11-9-19)25(3,22)23/h5-7H,4,8-11H2,1-3H3,(H,18,21)
InChIKeyHZBKIFAHHVKOLR-UHFFFAOYSA-N
XLogP2.41
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide (CID 72861764) is N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide is CCc1oc2c(NC(=O)N3CCN(S(C)(=O)=O)CC3)cccc2c1C.
What is the InChIKey of N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is HZBKIFAHHVKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-4-15-12(2)13-6-5-7-14(16(13)24-15)18-17(21)19-8-10-20(11-9-19)25(3,22)23/h5-7H,4,8-11H2,1-3H3,(H,18,21).
What are the key properties of N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide?
N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 72861764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).