3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide

C25H28N2O4S — CID 3330597

IUPAC3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C25H28N2O4S/c1-17-21-16-19(32(29,30)27-14-5-2-6-15-27)12-13-23(21)31-24(17)25(28)26-22-11-7-9-18-8-3-4-10-20(18)22/h3-4,8,10,12-13,16,22H,2,5-7,9,11,14-15H2,1H3,(H,26,28)
InChIKeyHMZMDGBRYLJSRY-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.72
Rot. Bonds4

About 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide

3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide (PubChem CID 3330597) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
PubChem CID3330597
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C25H28N2O4S/c1-17-21-16-19(32(29,30)27-14-5-2-6-15-27)12-13-23(21)31-24(17)25(28)26-22-11-7-9-18-8-3-4-10-20(18)22/h3-4,8,10,12-13,16,22H,2,5-7,9,11,14-15H2,1H3,(H,26,28)
InChIKeyHMZMDGBRYLJSRY-UHFFFAOYSA-N
XLogP4.72
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide (CID 3330597) is 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide?
The InChIKey is HMZMDGBRYLJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-17-21-16-19(32(29,30)27-14-5-2-6-15-27)12-13-23(21)31-24(17)25(28)26-22-11-7-9-18-8-3-4-10-20(18)22/h3-4,8,10,12-13,16,22H,2,5-7,9,11,14-15H2,1H3,(H,26,28).
What are the key properties of 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide?
3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3330597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).